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

• ChemBase编号: 474004
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nnn1)CNC(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-13-9-14(2)21-18(10-13)17(15(3)23-21)11-20(28)22-12-19-24-25-26-27(19)16-7-5-4-6-8-16/h4-10,23H,11-12H2,1-3H3,(H,22,28)
• InChIKey: IEZKKLDZGFNMAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.474214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1879575
• LogD (pH = 7.4): 3.1879573
• Log P: 3.1879575
• 摩尔折射率: 111.2776 cm^3
• 极化性: 42.484795 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: 3.26
• LOG S: -4.71
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5