N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-diphenylacetamide

• ChemBase编号: 624800
• 分子式: C25H24N4OS
• 平均质量: 428.54926
• 单一同位素质量: 428.16708241
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)c1ccccc1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H24N4OS/c1-18-11-9-10-16-21(18)29-22(27-28-25(29)31-2)17-26-24(30)23(19-12-5-3-6-13-19)20-14-7-4-8-15-20/h3-16,23H,17H2,1-2H3,(H,26,30)
• InChIKey: BCVQGGHYZRNHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-diphenylacetamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2,2-diphenylacetamide
• 别名: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2,2-diphenylacetamide

理论计算性质

JChem

• Acid pKa: 13.2130785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1307435
• LogD (pH = 7.4): 5.130758
• Log P: 5.130759
• 摩尔折射率: 138.1316 cm^3
• 极化性: 49.154694 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.24
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6