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

• ChemBase编号: 401587
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: C1(N(C(=O)Cc2c([nH]c3c2cccc3)C)CCc2c1nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N4O3/c1-10-12(11-4-2-3-5-13(11)21-10)8-15(23)22-7-6-14-16(20-9-19-14)17(22)18(24)25/h2-5,9,17,21H,6-8H2,1H3,(H,19,20)(H,24,25)
• InChIKey: DECCIHUYYQCTQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4505887
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4022024
• LogD (pH = 7.4): -1.6545869
• Log P: -0.31902197
• 摩尔折射率: 91.5402 cm^3
• 极化性: 35.73671 Å^3
• 极化表面积: 102.08 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: 4
• 质子供体: 3
• Log P: 0.53
• LOG S: -2.12
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3