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

• ChemBase编号: 839311
• 分子式: C17H14F4N4O
• 平均质量: 366.3128728
• 单一同位素质量: 366.11037397
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CC(F)(F)F)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)CC(F)(F)F
• InChI: InChI=1S/C17H14F4N4O/c1-24(2)16(26)13-6-14(23-15-5-11(18)3-4-12(13)15)10-7-22-25(8-10)9-17(19,20)21/h3-8H,9H2,1-2H3
• InChIKey: DIQBFEDQONTUFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N,N-dimethyl-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N,N-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: 7-fluoro-N,N-dimethyl-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]-4-quinolinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.21
• 极化表面积: 51.02 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9875882
• LogD (pH = 7.4): 2.9876263
• Log P: 2.9876268
• 摩尔折射率: 98.1852 cm^3
• 极化性: 33.714085 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4