5-hydroxy-1,2-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-indole-3-carboxamide

• ChemBase编号: 754601
• 分子式: C13H14N6O2
• 平均质量: 286.28926
• 单一同位素质量: 286.11782372
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: Oc1ccc2c(c1)c(C(=O)NCc1nnn[nH]1)c(n2C)C
• InChI: InChI=1S/C13H14N6O2/c1-7-12(13(21)14-6-11-15-17-18-16-11)9-5-8(20)3-4-10(9)19(7)2/h3-5,20H,6H2,1-2H3,(H,14,21)(H,15,16,17,18)
• InChIKey: NCYTWARORJIVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-1,2-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-indole-3-carboxamide
• IUPAC传统名: 5-hydroxy-1,2-dimethyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)indole-3-carboxamide
• 别名: 5-hydroxy-1,2-dimethyl-N-(1H-tetrazol-5-ylmethyl)-1H-indole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.1130567
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.88200605
• LogD (pH = 7.4): -1.2868801
• Log P: 0.31942564
• 摩尔折射率: 79.3471 cm^3
• 极化性: 29.024696 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.08
• LOG S: -1.95
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 3