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

• ChemBase编号: 570420
• 分子式: C27H26N4O3S
• 平均质量: 486.58534
• 单一同位素质量: 486.17256171
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)/C=C/c2ccc(cc2)OC)nnc1SCc1ccccc1
• InChI: InChI=1S/C27H26N4O3S/c1-33-23-13-8-20(9-14-23)10-17-26(32)28-18-25-29-30-27(35-19-21-6-4-3-5-7-21)31(25)22-11-15-24(34-2)16-12-22/h3-17H,18-19H2,1-2H3,(H,28,32)/b17-10+
• InChIKey: WSOMWRQTVNZHRG-LICLKQGHSA-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-(4-methoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-3-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• Acid pKa: 15.040099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7709775
• LogD (pH = 7.4): 4.770992
• Log P: 4.770992
• 摩尔折射率: 151.7034 cm^3
• 极化性: 54.075226 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.11
• LOG S: -7.68
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8