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

• ChemBase编号: 726475
• 分子式: C17H13FN4O4
• 平均质量: 356.3079232
• 单一同位素质量: 356.09208314
• SMILES: N1(C(=O)c2c3c([nH]c(=O)c2)ccc(c3)F)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C17H13FN4O4/c18-8-1-2-11-9(3-8)10(4-15(23)21-11)16(24)22-6-13-12(19-7-20-13)5-14(22)17(25)26/h1-4,7,14H,5-6H2,(H,19,20)(H,21,23)(H,25,26)
• InChIKey: AMYJJCAKOYKCQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3151739
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3984039
• LogD (pH = 7.4): -2.6212318
• Log P: -1.3222044
• 摩尔折射率: 89.283 cm^3
• 极化性: 32.602997 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: -0.08
• LOG S: -3.04
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 2