151194 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 17 7 7 7 7 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 2 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 10 16 30 4 8 10 21 22 7 8 11 10 13 9 12 26 27 14 28 17 18 15 29 15 31 32 19 20 21 33 22 34 23 35 24 36 37 38 25 39 25 40 1 1 1 1 1 2 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 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 8.1301 4.666 5.5321 5.5321 7.2641 3.8 3.8 4.666 4.666 4.666 2.9061 5.5321 2.9061 2 2 5.5321 6.3981 5.5321 5.5321 6.3981 7.2641 6.3981 6.3981 7.2641 7.2641 4.454 4.0555 2.9132 2.9132 4.1291 1.4643 1.4643 6.3981 4.9951 4.9951 6.3981 7.801 6.3981 6.3981 7.801 -4 -2 0.5 -0.5 3.5 0.5 -0.5 1 2 -1 1.0347 2.5 -1.0347 0.5208 -0.5208 -2.5 2 3.5 -3.5 -2 2.5 4 -4 -2.5 -3.5 2.5826 1.8923 1.6546 -1.6546 -2.31 0.8329 -0.8329 1.38 3.81 -3.81 -1.38 2.19 4.62 -4.62 -2.19 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 6 6 6 7 7 11 12 12 13 14 16 16 17 18 19 20 23 24 4 8 10 21 22 7 8 11 10 13 14 17 18 15 15 19 20 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 407 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B80000400000000000000000000000000000000003C7881000000000000B1FC00001C02180000000C0AC11E243DF0D2C81000A203366764009284223107201DD8203866988820E2C19B9184A008709802C8C8271080C00E80004000001000000000800000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-4-(4-pyridylmethyl)phthalazin-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)-1-phthalazinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-chlorophenyl)-[4-(4-pyridylmethyl)phthalazin-1-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YCOYDOIWSSHVCK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.0985242 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H15ClN4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.0985242 25 0 0 0 0 0 0 0 1 -1