6-fluoro-N-methyl-2-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 736626
• 分子式: C21H17FN4O2
• 平均质量: 376.3836832
• 单一同位素质量: 376.13355402
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccccc2)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H17FN4O2/c1-25(12-14-11-23-26(13-14)16-5-3-2-4-6-16)21(28)18-10-20(27)24-19-8-7-15(22)9-17(18)19/h2-11,13H,12H2,1H3,(H,24,27)
• InChIKey: RKKFTDPYZFNHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-2-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-2-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-2-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.561308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.681601
• LogD (pH = 7.4): 2.681632
• Log P: 2.6816325
• 摩尔折射率: 106.0847 cm^3
• 极化性: 39.203453 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4