55332932 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 17 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 16 17 17 18 18 18 19 19 20 21 21 21 23 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 30 14 15 20 22 10 13 14 7 16 18 22 9 15 20 11 12 31 12 32 33 34 35 15 36 37 16 17 19 38 21 39 40 22 43 24 23 41 42 25 44 45 26 27 46 47 48 28 49 29 50 30 51 30 52 1 2 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 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 2 6.5832 4.0421 2.2531 5.7172 4.8511 3.9851 5.6602 5.3511 6.5832 7.5832 7.0832 4.8511 5.7172 4.8511 4.8511 3.9851 3.9851 3.1191 4.3511 4.8511 3.1191 4.8511 3.7634 5.7172 4.1701 2.7688 3.5823 2.181 2.5878 6.7437 7.6908 8.1658 7.5581 6.6082 4.2406 4.6391 3.9851 3.3745 3.7731 5.4617 5.0632 2.5822 4.2406 4.6391 5.4072 6.2541 6.0272 4.7867 2.5167 3.8345 1.5644 6.1374 -1.6374 1.9503 -3.1374 -0.1375 -2.6374 -3.1374 1.9503 2.9014 0.3625 0.3625 1.2286 0.3625 -1.1374 1.3626 -1.6374 -1.1374 -4.1374 -1.6374 2.9014 -4.6374 -2.6374 -5.6374 3.7104 -6.1374 4.624 3.6059 5.433 4.4149 5.3284 -0.2363 -0.248 0.5746 1.6271 1.6271 0.4702 -0.2201 -0.5175 -4.0298 -4.7201 -4.7451 -4.0548 -1.3274 -5.5298 -6.2201 -6.6744 -6.4474 -5.6005 4.6888 3.0395 5.9994 4.3501 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 8 8 9 16 17 19 24 24 26 27 28 29 15 20 7 16 22 9 15 20 17 19 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 703 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00004000000000000000000180000016000000030400000000000000001C000001E02080000000C2AC19A24320083000440AA03217210009200002C05001A8821B80ED80A66B281B7399F310064CE0198A98798C8208E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-6-oxo-pyridazine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-6-oxo-3-pyridazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-<I>N</I>-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-<I>N</I>-cyclopropyl-6-oxopyridazine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-6-oxopyridazine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-6-oxidanylidene-pyridazine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-butyl-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-6-keto-pyridazine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22ClN5O3/c1-2-3-12-27-19(28)11-10-17(25-27)21(29)26(16-8-9-16)13-18-23-24-20(30-18)14-4-6-15(22)7-5-14/h4-7,10-11,16H,2-3,8-9,12-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SICOOYZLAMTQJH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.1411173 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22ClN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1C(=O)C=CC(=N1)C(=O)N(CC2=NN=C(O2)C3=CC=C(C=C3)Cl)C4CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCN1C(=O)C=CC(=N1)C(=O)N(CC2=NN=C(O2)C3=CC=C(C=C3)Cl)C4CC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.1411173 30 0 0 0 0 0 0 0 1 -1