8-fluoro-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}quinoline

• ChemBase编号: 710772
• 分子式: C22H17FN4O
• 平均质量: 372.3949832
• 单一同位素质量: 372.1386394
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1nc3c(F)cccc3cc1)C2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C22H17FN4O/c23-16-8-4-7-14-9-10-18(24-20(14)16)22(28)27-12-11-17-19(13-27)26-21(25-17)15-5-2-1-3-6-15/h1-10H,11-13H2,(H,25,26)
• InChIKey: ZFRBWUFUNZYCSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.739897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1652653
• LogD (pH = 7.4): 3.3968563
• Log P: 3.4008787
• 摩尔折射率: 114.1398 cm^3
• 极化性: 40.902668 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2