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

• ChemBase编号: 434692
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCCn1cncc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCCn1cncc1
• InChI: InChI=1S/C14H17N5O3/c20-11(2-1-5-18-7-4-15-9-18)19-6-3-10-12(17-8-16-10)13(19)14(21)22/h4,7-9,13H,1-3,5-6H2,(H,16,17)(H,21,22)
• InChIKey: ZLTNCQHRGIVEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-imidazol-1-yl)butanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[4-(imidazol-1-yl)butanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[4-(1H-imidazol-1-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: 3.1067057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1919944
• LogD (pH = 7.4): -2.377983
• Log P: -1.9869411
• 摩尔折射率: 77.3869 cm^3
• 极化性: 29.375292 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: -1.53
• LOG S: -1.42
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5