(2E)-3-(3-fluorophenyl)-N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}prop-2-enamide

• ChemBase编号: 663693
• 分子式: C24H19F2N5OS
• 平均质量: 463.5023664
• 单一同位素质量: 463.12783769
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: O=C(NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C24H19F2N5OS/c25-19-5-7-21(8-6-19)31-22(29-30-24(31)33-16-18-10-12-27-13-11-18)15-28-23(32)9-4-17-2-1-3-20(26)14-17/h1-14H,15-16H2,(H,28,32)/b9-4+
• InChIKey: JSNMZQJCVCFTKG-RUDMXATFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}prop-2-enamide
• 别名: (2E)-3-(3-fluorophenyl)-N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)acrylamide

理论计算性质

JChem

• Acid pKa: 13.895326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.042171
• LogD (pH = 7.4): 4.1524067
• Log P: 4.154066
• 摩尔折射率: 137.0529 cm^3
• 极化性: 47.459442 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -8.0
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8