4-(1H-1,2,3,4-tetrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

• ChemBase编号: 601770
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1ccc(n2nnnc2)cc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(cc2)n2cnnn2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H20N6O/c1-12-8-16(19-18(9-12)13(2)14(3)23-19)10-21-20(27)15-4-6-17(7-5-15)26-11-22-24-25-26/h4-9,11,23H,10H2,1-3H3,(H,21,27)
• InChIKey: PNWYGNKQTNAOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,2,3,4-tetrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• IUPAC传统名: 4-(1,2,3,4-tetrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide
• 别名: 4-(1H-tetrazol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.15242
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1346254
• LogD (pH = 7.4): 3.1346257
• Log P: 3.1346257
• 摩尔折射率: 107.8992 cm^3
• 极化性: 40.419018 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.49
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4