N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-phenylbenzamide

• ChemBase编号: 463407
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)c1ccccc1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5OS/c1-25(2)13-14-28-21-24-23-19(26(21)3)15-22-20(27)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,22,27)
• InChIKey: JHDMMUVNXKQGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-phenylbenzamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-4-phenylbenzamide
• 别名: N-[(5-{[2-(dimethylamino)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-biphenylcarboxamide

理论计算性质

JChem

• Acid pKa: 14.733493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10926348
• LogD (pH = 7.4): 1.6522049
• Log P: 2.7086077
• 摩尔折射率: 117.6311 cm^3
• 极化性: 45.214355 Å^3
• 极化表面积: 63.05 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: 1.82
• LOG S: -5.29
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7