5-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 382499
• 分子式: C17H13FN4O4
• 平均质量: 356.3079232
• 单一同位素质量: 356.09208314
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C17H13FN4O4/c18-10-3-1-2-8-12(10)19-6-9(15(8)23)16(24)22-5-4-11-13(21-7-20-11)14(22)17(25)26/h1-3,6-7,14H,4-5H2,(H,19,23)(H,20,21)(H,25,26)
• InChIKey: IRQSTSXXSHRVPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-fluoro-4-oxo-1,4-dihydroquinoline-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(8-fluoro-4-oxo-1H-quinoline-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(8-fluoro-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9698129
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6713331
• LogD (pH = 7.4): -2.3810987
• Log P: -0.5204729
• 摩尔折射率: 89.2478 cm^3
• 极化性: 32.53421 Å^3
• 极化表面积: 115.39 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: 3
• Log P: 0.63
• LOG S: -2.34
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 2