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

• ChemBase编号: 540667
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCCc1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c24-16(7-3-4-12-10-20-14-6-2-1-5-13(12)14)23-9-8-15-17(22-11-21-15)18(23)19(25)26/h1-2,5-6,10-11,18,20H,3-4,7-9H2,(H,21,22)(H,25,26)
• InChIKey: BEYTUGWHVAQVPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.377756
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2812378
• LogD (pH = 7.4): -0.9702945
• Log P: 0.3639195
• 摩尔折射率: 95.5925 cm^3
• 极化性: 37.65509 Å^3
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.56
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 5