N-(4-chloro-3-methylphenyl)-2-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)acetamide

• ChemBase编号: 617031
• 分子式: C13H17ClN6OS
• 平均质量: 340.83168
• 单一同位素质量: 340.08730787
• SMILES: c1(n(nnn1)C)SCCNCC(=O)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNCCSc1nnnn1C
• InChI: InChI=1S/C13H17ClN6OS/c1-9-7-10(3-4-11(9)14)16-12(21)8-15-5-6-22-13-17-18-19-20(13)2/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,21)
• InChIKey: VHWRUKOTQLVZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}amino)acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 13.475452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27535456
• LogD (pH = 7.4): 1.4498022
• Log P: 2.0708413
• 摩尔折射率: 102.9023 cm^3
• 极化性: 33.60667 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.76
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7