7-fluoro-N,N-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 847408
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)C)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)C
• InChI: InChI=1S/C16H15FN4O/c1-20(2)16(22)13-7-14(10-8-18-21(3)9-10)19-15-6-11(17)4-5-12(13)15/h4-9H,1-3H3
• InChIKey: FSNIEGGRRQFYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,N-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,N-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: 7-fluoro-N,N-dimethyl-2-(1-methyl-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): 2.0324833
• LogD (pH = 7.4): 2.03253
• Log P: 2.0325305
• 摩尔折射率: 92.7351 cm^3
• 极化性: 32.634285 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.45
• LOG S: -2.62
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2