70767426 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 8 8 8 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 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 11 11 12 13 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 27 27 27 13 17 10 24 27 7 10 15 6 12 16 14 8 28 29 12 14 10 11 17 13 18 30 19 31 32 33 34 20 21 35 22 36 23 37 24 38 25 39 23 40 41 26 26 42 43 44 45 46 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 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 4.6783 4.3211 10.8968 5.9674 8.8655 8.6593 6.2781 7.2566 4.6783 4.9889 3.732 7.9986 3.732 7.6649 6.6353 9.7783 5.2619 2.866 2.866 9.8811 10.5884 2 2 10.794 11.5012 11.604 11.8096 6.2575 5.6643 7.9327 7.3558 6.1738 7.0494 7.0968 5.8819 2.866 2.866 9.3789 10.5246 1.4631 1.4631 12.0034 12.17 11.5565 12.3756 12.0628 -2.3203 0.984 -1.3753 0.4459 1.4308 2.4093 1.3965 1.6027 -0.7108 0.2397 -1.0155 0.9323 -2.0155 2.5155 -0.2984 1.0224 -1.5155 -0.5155 -2.5155 0.0278 1.6088 -1.0155 -2.0155 -0.3806 1.2005 0.2058 -1.7836 2.0161 1.4838 0.3158 3.053 -0.7124 -0.7598 0.1157 -1.5155 0.1045 -3.1355 -0.3358 2.2256 -0.7055 -2.3255 1.5641 -0.0473 -2.3495 -2.0367 -1.2176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 8 8 9 9 11 11 13 16 16 18 19 20 21 22 24 25 13 17 6 12 14 12 14 11 17 13 18 19 20 21 22 23 24 25 23 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 517 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000016240000030600000000000004801FC00001E00080000000C0CE19A063EC6D3080440AA02BD77D400920C2035A2001898212E6CD80C26FECCF5DB86BD68E6EE19C8E987BFD8E38E80000002000800000000000400100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-benzofuran-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[1-(3-methoxyphenyl)-4-pyrazolyl]methyl]-N-methyl-3-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-<I>N</I>-methyl-1-benzofuran-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-benzofuran-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-benzofuran-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-benzofuran-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O3/c1-23(21(25)19-14-27-20-9-4-3-8-18(19)20)12-15-11-22-24(13-15)16-6-5-7-17(10-16)26-2/h3-11,13-14H,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RWTKRMCDXBIUCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.14264148 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CN(N=C1)C2=CC(=CC=C2)OC)C(=O)C3=COC4=CC=CC=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC1=CN(N=C1)C2=CC(=CC=C2)OC)C(=O)C3=COC4=CC=CC=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 60.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.14264148 27 0 0 0 0 0 0 0 1 -1