5-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 547486
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCc1oc(cc1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C21H21N3O4/c1-13-2-4-14(5-3-13)17-8-6-15(28-17)7-9-18(25)24-11-10-16-19(23-12-22-16)20(24)21(26)27/h2-6,8,12,20H,7,9-11H2,1H3,(H,22,23)(H,26,27)
• InChIKey: XFHMIVDSQVTAOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{3-[5-(4-methylphenyl)furan-2-yl]propanoyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{3-[5-(4-methylphenyl)-2-furyl]propanoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7160664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7609097
• LogD (pH = 7.4): -0.4954472
• Log P: 0.8459435
• 摩尔折射率: 102.5048 cm^3
• 极化性: 40.19488 Å^3
• 极化表面积: 99.43 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: 2.12
• LOG S: -3.78
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 5