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

• ChemBase编号: 488516
• 分子式: C26H23FN4O2S
• 平均质量: 474.5498232
• 单一同位素质量: 474.15257522
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)/C=C/c2cccc(c2)F)nnc1SCc1ccccc1
• InChI: InChI=1S/C26H23FN4O2S/c1-33-23-13-11-22(12-14-23)31-24(29-30-26(31)34-18-20-6-3-2-4-7-20)17-28-25(32)15-10-19-8-5-9-21(27)16-19/h2-16H,17-18H2,1H3,(H,28,32)/b15-10+
• InChIKey: FNHJOTHWTHYJEA-XNTDXEJSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.558195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0713506
• LogD (pH = 7.4): 5.071365
• Log P: 5.071365
• 摩尔折射率: 145.4566 cm^3
• 极化性: 51.2016 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -8.21
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8