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

• ChemBase编号: 423663
• 分子式: C17H13N3O5
• 平均质量: 339.30222
• 单一同位素质量: 339.08552053
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc(=O)c2c(o1)cccc2
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H13N3O5/c21-11-7-13(25-12-4-2-1-3-9(11)12)16(22)20-6-5-10-14(19-8-18-10)15(20)17(23)24/h1-4,7-8,15H,5-6H2,(H,18,19)(H,23,24)
• InChIKey: VWVAQRYYRGFFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-oxo-4H-chromene-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(4-oxochromene-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(4-oxo-4H-chromen-2-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: 2.7579148
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.047246
• LogD (pH = 7.4): -2.2949345
• Log P: -0.9158662
• 摩尔折射率: 86.5318 cm^3
• 极化性: 32.327267 Å^3
• 极化表面积: 112.59 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: 6
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.27
• 极化表面积: 116.5 Å^2
• 可自由旋转的化学键: 2