8-fluoro-2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]quinoline

• ChemBase编号: 684299
• 分子式: C19H15FN6O
• 平均质量: 362.3604032
• 单一同位素质量: 362.12913735
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1nc3c(F)cccc3cc1)C2)c1c[nH]nc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H15FN6O/c20-13-3-1-2-11-4-5-15(23-17(11)13)19(27)26-7-6-14-16(10-26)25-18(24-14)12-8-21-22-9-12/h1-5,8-9H,6-7,10H2,(H,21,22)(H,24,25)
• InChIKey: NOPQLKOPWDMEHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]quinoline
• IUPAC传统名: 8-fluoro-2-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]quinoline
• 别名: 8-fluoro-2-{[2-(1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}quinoline

理论计算性质

JChem

• Acid pKa: 11.113485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5954227
• LogD (pH = 7.4): 1.7034067
• Log P: 1.7050625
• 摩尔折射率: 107.8272 cm^3
• 极化性: 37.72482 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.6
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2