5-(2-methyl-1-benzofuran-7-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 458631
• 分子式: C17H15N3O4
• 平均质量: 325.3187
• 单一同位素质量: 325.10625598
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c2oc(cc2ccc1)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C17H15N3O4/c1-9-7-10-3-2-4-11(15(10)24-9)16(21)20-6-5-12-13(19-8-18-12)14(20)17(22)23/h2-4,7-8,14H,5-6H2,1H3,(H,18,19)(H,22,23)
• InChIKey: UYVQQOZKMPISEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6384997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30126077
• LogD (pH = 7.4): -1.556467
• Log P: -0.2167
• 摩尔折射率: 85.2434 cm^3
• 极化性: 32.891064 Å^3
• 极化表面积: 99.43 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.87
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 2