6-fluoro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}quinolin-4-ol

• ChemBase编号: 716063
• 分子式: C16H13FN4O2
• 平均质量: 312.2984232
• 单一同位素质量: 312.1022539
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H13FN4O2/c17-9-1-2-12-10(5-9)15(22)11(6-18-12)16(23)21-4-3-13-14(7-21)20-8-19-13/h1-2,5-6,8H,3-4,7H2,(H,18,22)(H,19,20)
• InChIKey: JUNUIAFDMUAKJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}quinolin-4-ol
• 别名: 6-fluoro-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 8.870249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8017669
• LogD (pH = 7.4): 1.290951
• Log P: 1.3366927
• 摩尔折射率: 81.3911 cm^3
• 极化性: 31.267134 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.91
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 1