69817625 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 8 8 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 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 3 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 13 22 4 7 13 9 10 19 17 22 43 11 12 32 9 10 14 15 16 33 34 35 36 37 38 18 17 39 18 40 20 21 19 41 42 23 44 24 45 26 25 46 25 47 48 27 28 29 49 30 50 31 51 31 52 53 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 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 53 6.3301 5.4641 7.1962 7.1962 7.1962 4.5981 8.0622 6.3301 6.3301 7.1962 8.0622 8.9282 6.3301 5.4641 5.4641 8.0622 5.4641 5.4641 6.3301 8.9282 8.0622 4.5981 9.7942 8.9282 9.7942 3.732 2.866 3.732 2 2.866 2 8.0622 8.6822 8.0622 7.4422 8.6182 9.4651 9.2382 4.9272 4.9272 4.9272 6.3301 4.0611 8.9282 7.5252 10.3312 8.9282 10.3312 2.866 4.269 1.4631 2.866 1.4631 4.5 -3 3 2 -1 -1.5 3.5 0.5 1.5 0 4.5 3 3.5 0 2 0.5 -1 3 -1.5 0 1.5 -2.5 0.5 2 1.5 -3 -2.5 -4 -3 -4.5 -4 2.88 4.5 5.12 4.5 2.4631 2.69 3.5369 0.31 1.69 3.31 -2.12 -1.19 -0.62 1.81 0.19 2.62 1.81 -1.88 -4.31 -2.69 -5.12 -4.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 8 8 9 13 14 15 16 16 17 20 21 23 24 26 26 27 28 29 30 4 13 9 10 19 10 14 15 18 17 18 20 21 19 23 24 25 25 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 704 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C608100000000000001D000001E00180000000C28C19E043EC092C81000A803357754009280203512201AD8213874D80860F2C09591942108609E00C8C9871888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-(1-isopropyl-6-oxo-pyridazin-3-yl)-6-phenyl-3-pyridyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-(6-oxo-1-propan-2-yl-3-pyridazinyl)-6-phenyl-3-pyridinyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[5-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-phenylpyridin-3-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-(6-oxo-1-propan-2-ylpyridazin-3-yl)-6-phenylpyridin-3-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-(6-oxidanylidene-1-propan-2-yl-pyridazin-3-yl)-6-phenyl-pyridin-3-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-(1-isopropyl-6-keto-pyridazin-3-yl)-6-phenyl-3-pyridyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H22N4O2/c1-17(2)29-23(30)14-13-22(28-29)21-15-20(27-25(31)19-11-7-4-8-12-19)16-26-24(21)18-9-5-3-6-10-18/h3-17H,1-2H3,(H,27,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FWOVCGWKJDZQSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.17427596 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H22N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1C(=O)C=CC(=N1)C2=C(N=CC(=C2)NC(=O)C3=CC=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1C(=O)C=CC(=N1)C2=C(N=CC(=C2)NC(=O)C3=CC=CC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.17427596 31 0 0 0 0 0 0 0 1 -1