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

• ChemBase编号: 454941
• 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)Cc1ccc(n2nnnc2)cc1)C
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H22N6O/c1-13-8-17(21-19(9-13)14(2)15(3)24-21)11-22-20(28)10-16-4-6-18(7-5-16)27-12-23-25-26-27/h4-9,12,24H,10-11H2,1-3H3,(H,22,28)
• InChIKey: GDZOLLYLBOKBAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.48219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1147912
• LogD (pH = 7.4): 3.1147912
• Log P: 3.1147912
• 摩尔折射率: 111.9506 cm^3
• 极化性: 42.481663 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: 2.54
• LOG S: -4.1
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5