1-[(2-methylphenyl)methyl]-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 561087
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H20N4OS/c1-14-6-3-4-8-16(14)12-23-13-18(21-22-23)19(24)20-11-15-7-5-9-17(10-15)25-2/h3-10,13H,11-12H2,1-2H3,(H,20,24)
• InChIKey: BVZGIGJEMCYENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-{[3-(methylsulfanyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-[3-(methylthio)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.684949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.070981
• LogD (pH = 7.4): 4.0709615
• Log P: 4.0709815
• 摩尔折射率: 113.9468 cm^3
• 极化性: 38.535988 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.43
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5