20957053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 17 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 15 15 15 17 19 20 20 21 22 22 23 24 24 25 25 25 26 27 27 28 29 29 30 30 31 31 32 28 17 26 16 10 16 38 7 18 19 8 18 21 19 21 25 52 11 13 33 12 34 35 17 36 37 39 40 41 15 16 42 43 18 44 45 20 22 24 46 23 23 47 48 26 49 27 50 51 53 28 29 30 31 54 32 55 32 56 57 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 10 4 11 13 33 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 2.866 14.9071 9.9404 11.5867 8.0622 9.592 7.1962 9.0084 5.4641 11.8974 12.8759 13.1866 11.2296 10.2976 9.3191 10.6082 14.1651 9.0084 8.0622 14.5734 6.3301 7.1962 6.3301 15.5677 4.5981 15.7739 3.732 2.866 3.732 2 2.866 2 11.2907 13.4897 12.8965 12.5727 13.166 12.0008 10.7681 10.8155 11.691 10.9114 10.3181 8.7052 9.2985 14.2643 7.1962 5.7932 15.9834 4.9966 4.1996 5.4641 16.3399 4.269 1.4631 2.866 1.4631 3.1723 -2.089 -0.984 -0.4459 2.1723 2.6723 1.6723 3.477 1.6723 -1.3965 -1.6027 -2.5532 -2.1408 0.7108 0.917 -0.2397 -2.7594 1.8675 3.1723 -3.6723 2.1723 3.6723 3.1723 -3.566 2.1723 -2.5875 1.6723 2.1723 0.6723 1.6723 0.1723 0.6723 -1.2686 -1.5153 -0.983 -2.6406 -3.1729 0.0155 -1.7267 -2.6022 -2.5548 0.7981 1.3304 0.8297 0.2974 -4.2097 4.2923 3.4823 -4.026 2.6472 2.6472 1.0523 -2.3344 0.3623 1.9823 -0.4477 0.3623 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 5 6 6 7 8 10 17 19 20 21 22 24 27 27 28 29 30 31 17 26 7 18 19 8 18 21 19 13 20 22 24 23 23 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 599 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001624000003C400000000000005801FC00001E02180000000C2EE19B2633B49EC81440AA02AB72F400928C2B2527A01D98A13E6ED88C2EB2C5BF9B86B928F4DE13C8E9A7BCC8A08E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[3-(2-furyl)-1-methyl-propyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[4-(2-furanyl)butan-2-yl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-<I>N</I>-[4-(furan-2-yl)butan-2-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[4-(furan-2-yl)butan-2-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[4-(furan-2-yl)butan-2-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[6-[(2-chlorobenzyl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-[3-(2-furyl)-1-methyl-propyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25ClN6O2/c1-16(8-9-18-6-4-14-32-18)26-23(31)13-12-22-28-27-21-11-10-20(29-30(21)22)25-15-17-5-2-3-7-19(17)24/h2-7,10-11,14,16H,8-9,12-13,15H2,1H3,(H,25,29)(H,26,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MDIJRBIZLFDPMO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.1727518 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25ClN6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC1=CC=CO1)NC(=O)CCC2=NN=C3N2N=C(C=C3)NCC4=CC=CC=C4Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC1=CC=CO1)NC(=O)CCC2=NN=C3N2N=C(C=C3)NCC4=CC=CC=C4Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.1727518 32 1 0 1 0 0 0 0 1 -1