58751755 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 58 59 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 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 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 21 22 22 23 23 24 24 25 26 26 28 28 29 29 30 30 31 32 33 33 33 34 34 34 17 18 25 33 27 34 5 8 10 7 19 31 9 11 11 13 12 35 36 15 16 37 23 24 38 39 40 18 19 22 20 41 21 42 20 21 28 26 43 44 25 45 29 46 30 47 27 27 48 31 49 32 50 32 51 52 53 54 55 56 57 58 59 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 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 47 48 49 50 51 52 53 54 55 56 57 58 59 5.4804 2 2 8.9212 9.0142 5.492 9.9899 9.8394 10.386 8.061 10.4999 11.3793 10.0586 4.5981 7.1893 8.0726 6.3406 5.492 4.5981 6.3291 7.2124 3.732 11.9764 11.7754 2.866 3.732 2.866 6.3981 12.9696 12.7687 6.3981 13.3658 2 2 10.4221 9.7828 11.1172 9.4537 10.1945 10.6635 7.1821 8.6131 5.7886 7.2196 3.732 11.7308 11.4052 3.732 6.9338 13.3398 13.0143 6.9338 13.9816 2.62 2 1.38 1.38 2 2.62 -0.6443 -1.6789 -3.6789 1.3956 2.3913 -3.7136 2.6105 0.9995 3.5287 0.8856 1.7503 3.6447 0.0238 -2.1789 1.3756 -0.1143 -0.1343 -1.6442 -3.1789 0.8656 -0.6243 -1.6789 2.8425 4.5629 -2.1789 -3.6789 -3.1789 -2.1581 2.9585 4.6789 -3.1997 3.8767 -0.6789 -4.6789 4.1476 3.6717 1.6926 -0.1121 -0.5811 0.1597 1.9955 -0.4181 1.1694 -1.2442 -1.0589 2.2732 5.0602 -4.2989 -1.846 2.4612 5.2482 -3.5118 3.9487 -0.6789 -0.0589 -0.6789 -4.6789 -5.2989 -4.6789 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 7 8 10 10 12 12 14 14 14 15 16 17 17 18 19 22 23 24 25 26 28 29 30 5 8 7 19 31 11 11 15 16 23 24 18 19 22 20 21 20 21 28 26 25 29 30 27 27 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 622 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001600000003C60C1000000000000B1FC00001E00080000000C0CC19E063EC6F2081400A20334674400928C2031222018D8203EEC980D26E2C4F1DB86BC2AE6C819CAE807F0F0FF0E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-benzyl-5-methyl-pyrazol-1-yl)phenoxy]-6,7-dimethoxy-quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-[4-[5-methyl-3-(phenylmethyl)-1-pyrazolyl]phenoxy]quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-benzyl-5-methylpyrazol-1-yl)phenoxy]-6,7-dimethoxyquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-benzyl-5-methylpyrazol-1-yl)phenoxy]-6,7-dimethoxyquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-4-[4-[5-methyl-3-(phenylmethyl)pyrazol-1-yl]phenoxy]quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(3-benzyl-5-methyl-pyrazol-1-yl)phenoxy]-6,7-dimethoxy-quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H25N3O3/c1-19-15-21(16-20-7-5-4-6-8-20)30-31(19)22-9-11-23(12-10-22)34-26-13-14-29-25-18-28(33-3)27(32-2)17-24(25)26/h4-15,17-18H,16H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MVDUTWOJVBQGPA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.18959167 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H25N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NN1C2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)CC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NN1C2=CC=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)CC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.18959167 34 0 0 0 0 0 0 0 1 -1