N,N,5,7-tetramethyl-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 717337
• 分子式: C19H19F3N4O
• 平均质量: 376.3755696
• 单一同位素质量: 376.15109591
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CC(F)(F)F)c1)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)CC(F)(F)F
• InChI: InChI=1S/C19H19F3N4O/c1-11-5-12(2)17-14(18(27)25(3)4)7-15(24-16(17)6-11)13-8-23-26(9-13)10-19(20,21)22/h5-9H,10H2,1-4H3
• InChIKey: CMNAQSMAFCGJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5,7-tetramethyl-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N,N,5,7-tetramethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N,N,5,7-tetramethyl-2-[1-(2,2,2-trifluoroethyl)-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): 3.8714774
• LogD (pH = 7.4): 3.871764
• Log P: 3.8717678
• 摩尔折射率: 108.0512 cm^3
• 极化性: 37.46758 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.57
• LOG S: -5.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3