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

• ChemBase编号: 690606
• 分子式: C20H18ClFN4OS
• 平均质量: 416.8995232
• 单一同位素质量: 416.08738812
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1c(Cl)cccc1)SCc1ccc(F)cc1)C
• Canonical SMILES: O=C(/C=C/c1ccccc1Cl)NCc1nnc(n1C)SCc1ccc(cc1)F
• InChI: InChI=1S/C20H18ClFN4OS/c1-26-18(12-23-19(27)11-8-15-4-2-3-5-17(15)21)24-25-20(26)28-13-14-6-9-16(22)10-7-14/h2-11H,12-13H2,1H3,(H,23,27)/b11-8+
• InChIKey: FEOCGDILZJRFHB-DHZHZOJOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.313508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.175093
• LogD (pH = 7.4): 4.1751223
• Log P: 4.1751227
• 摩尔折射率: 113.7013 cm^3
• 极化性: 42.081657 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -7.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7