3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 750832
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)C1c2nc[nH]c2CCN1
• Canonical SMILES: Cc1ccc2c(c1)c(c([nH]2)C(=O)O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H16N4O2/c1-8-2-3-10-9(6-8)12(15(20-10)16(21)22)14-13-11(4-5-17-14)18-7-19-13/h2-3,6-7,14,17,20H,4-5H2,1H3,(H,18,19)(H,21,22)
• InChIKey: YTHMXVLYHPIYGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-5-methyl-1H-indole-2-carboxylic acid
• 别名: 5-methyl-3-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.328308
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.91684234
• LogD (pH = 7.4): -1.0256221
• Log P: -0.8950512
• 摩尔折射率: 82.6554 cm^3
• 极化性: 32.271046 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.33
• LOG S: -0.23
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 2