5-(2,3-dihydro-1-benzofuran-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 668893
• 分子式: C16H15N3O4
• 平均质量: 313.308
• 单一同位素质量: 313.10625598
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc2c(OCC2)cc1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C16H15N3O4/c20-15(10-1-2-12-9(7-10)4-6-23-12)19-5-3-11-13(18-8-17-11)14(19)16(21)22/h1-2,7-8,14H,3-6H2,(H,17,18)(H,21,22)
• InChIKey: RFFIDHHUHJCENJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9092562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82768804
• LogD (pH = 7.4): -2.075935
• Log P: -0.69114727
• 摩尔折射率: 81.0254 cm^3
• 极化性: 30.357012 Å^3
• 极化表面积: 95.52 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: -0.39
• LOG S: -2.46
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 2