1-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-indole-6-carboxamide

• ChemBase编号: 487922
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1(c(nnn1)CNC(=O)c1cc2n(ccc2cc1)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H16N6O/c1-23-10-9-13-7-8-14(11-16(13)23)18(25)19-12-17-20-21-22-24(17)15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,19,25)
• InChIKey: FGLWDYCNKHOCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]indole-6-carboxamide
• 别名: 1-methyl-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.67701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.205064
• LogD (pH = 7.4): 2.205064
• Log P: 2.205064
• 摩尔折射率: 96.8908 cm^3
• 极化性: 36.893753 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 2.51
• LOG S: -3.77
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4