4-(pyrrolidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinoline

• ChemBase编号: 516114
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: c1(c2nc3c(c(C(=O)N4CCCC4)c2)cccc3)cn(nc1)CC(F)(F)F
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cnn(c1)CC(F)(F)F)N1CCCC1
• InChI: InChI=1S/C19H17F3N4O/c20-19(21,22)12-26-11-13(10-23-26)17-9-15(18(27)25-7-3-4-8-25)14-5-1-2-6-16(14)24-17/h1-2,5-6,9-11H,3-4,7-8,12H2
• InChIKey: ZOSLZGQABNEUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinoline
• IUPAC传统名: 4-(pyrrolidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinoline
• 别名: 4-(pyrrolidin-1-ylcarbonyl)-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2506592
• LogD (pH = 7.4): 3.2507215
• Log P: 3.2507224
• 摩尔折射率: 105.5098 cm^3
• 极化性: 36.903217 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: 3.21
• LOG S: -4.67
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3