6-fluoro-N,N-dimethyl-2-(1-phenyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 505343
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: c1(cn(nc1)c1ccccc1)c1nc2c(c(C(=O)N(C)C)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)c1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C21H17FN4O/c1-25(2)21(27)18-11-20(24-19-9-8-15(22)10-17(18)19)14-12-23-26(13-14)16-6-4-3-5-7-16/h3-13H,1-2H3
• InChIKey: CWKPXLNAFSENDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N,N-dimethyl-2-(1-phenyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N,N-dimethyl-2-(1-phenylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: 6-fluoro-N,N-dimethyl-2-(1-phenyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6904702
• LogD (pH = 7.4): 3.6904888
• Log P: 3.690489
• 摩尔折射率: 102.1934 cm^3
• 极化性: 41.175003 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.72
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3