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

• ChemBase编号: 834466
• 分子式: C25H24N4O2S
• 平均质量: 444.54866
• 单一同位素质量: 444.16199703
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2ccc(cc2)C)nnc1SCc1ccccc1
• InChI: InChI=1S/C25H24N4O2S/c1-18-8-10-20(11-9-18)24(30)26-16-23-27-28-25(32-17-19-6-4-3-5-7-19)29(23)21-12-14-22(31-2)15-13-21/h3-15H,16-17H2,1-2H3,(H,26,30)
• InChIKey: DMLWFAYDRWMGFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.034536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.936813
• LogD (pH = 7.4): 4.9368267
• Log P: 4.936827
• 摩尔折射率: 140.5357 cm^3
• 极化性: 49.591736 Å^3
• 极化表面积: 69.04 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: 3.95
• LOG S: -7.66
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7