N-[1-(4-methanesulfonylphenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 775791
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2c(c3nnn[nH]3)cccc2)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C17H17N5O3S/c1-11(12-7-9-13(10-8-12)26(2,24)25)18-17(23)15-6-4-3-5-14(15)16-19-21-22-20-16/h3-11H,1-2H3,(H,18,23)(H,19,20,21,22)
• InChIKey: KJQAJMVIXHMYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-{1-[4-(methylsulfonyl)phenyl]ethyl}-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.134026
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.12050053
• LogD (pH = 7.4): -0.2929769
• Log P: 1.3094789
• 摩尔折射率: 110.4303 cm^3
• 极化性: 37.78346 Å^3
• 极化表面积: 117.7 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: 0.45
• LOG S: -2.29
• 极化表面积: 117.7 Å^2
• 可自由旋转的化学键: 5