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

• ChemBase编号: 840529
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: c1(cn(nc1)c1ncccc1)c1nc2c(c(C(=O)N(C)C)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)c1ccccn1)C(=O)N(C)C
• InChI: InChI=1S/C20H16FN5O/c1-25(2)20(27)16-10-18(24-17-7-6-14(21)9-15(16)17)13-11-23-26(12-13)19-5-3-4-8-22-19/h3-12H,1-2H3
• InChIKey: COQSDMIDPQBIFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.067163
• LogD (pH = 7.4): 3.0672727
• Log P: 3.067274
• 摩尔折射率: 100.35 cm^3
• 极化性: 39.57879 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.0
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3