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

• ChemBase编号: 358073
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1ccc(Cn2nnnc2)cc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(cc2)Cn2cnnn2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H22N6O/c1-13-8-18(20-19(9-13)14(2)15(3)24-20)10-22-21(28)17-6-4-16(5-7-17)11-27-12-23-25-26-27/h4-9,12,24H,10-11H2,1-3H3,(H,22,28)
• InChIKey: CDOOZDVRMGTOHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2011402
• LogD (pH = 7.4): 3.2011404
• Log P: 3.2011404
• 摩尔折射率: 123.0535 cm^3
• 极化性: 41.498695 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.83
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5