2-(5-methyl-1H-indol-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 382917
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(nc2C(C(=O)O)NCCc2[nH]1)c1c2c([nH]c1)ccc(c2)C
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C16H16N4O2/c1-8-2-3-11-9(6-8)10(7-18-11)15-19-12-4-5-17-14(16(21)22)13(12)20-15/h2-3,6-7,14,17-18H,4-5H2,1H3,(H,19,20)(H,21,22)
• InChIKey: NCPYFURUUFWLHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4174101
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.6407074
• LogD (pH = 7.4): -0.6557492
• Log P: -0.616437
• 摩尔折射率: 92.2455 cm^3
• 极化性: 32.968655 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: 0.58
• LOG S: -3.93
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 2