N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 343078
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(C(=O)N(CCc2c([nH]nc2C)C)C)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: CN(C(=O)c1ccc(cc1O)n1cnnn1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N7O2/c1-10-13(11(2)19-18-10)6-7-22(3)16(25)14-5-4-12(8-15(14)24)23-9-17-20-21-23/h4-5,8-9,24H,6-7H2,1-3H3,(H,18,19)
• InChIKey: GUAFVDVEZBNWQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-hydroxy-N-methyl-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.003071
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2986033
• LogD (pH = 7.4): 1.2073938
• Log P: 1.3033471
• 摩尔折射率: 96.6418 cm^3
• 极化性: 34.59283 Å^3
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -1.55
• 极化表面积: 112.82 Å^2
• 可自由旋转的化学键: 5