5-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 407341
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: C1(N(C(=O)CC2=C(CCC2=O)c2ccccc2)CCc2c1nc[nH]2)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c24-16-7-6-13(12-4-2-1-3-5-12)14(16)10-17(25)23-9-8-15-18(22-11-21-15)19(23)20(26)27/h1-5,11,19H,6-10H2,(H,21,22)(H,26,27)
• InChIKey: BOEBTZUUSUGNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(5-oxo-2-phenyl-1-cyclopenten-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1744866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25330332
• LogD (pH = 7.4): -1.5029671
• Log P: -0.17181936
• 摩尔折射率: 97.6786 cm^3
• 极化性: 37.19139 Å^3
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.57
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 4