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

• ChemBase编号: 755994
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: c1(c2nc3c(c(C(=O)N4CCOCC4)c2)cccc3)cn(nc1)CC(F)(F)F
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cnn(c1)CC(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C19H17F3N4O2/c20-19(21,22)12-26-11-13(10-23-26)17-9-15(14-3-1-2-4-16(14)24-17)18(27)25-5-7-28-8-6-25/h1-4,9-11H,5-8,12H2
• InChIKey: LQISRYPTLCCRLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.626362
• LogD (pH = 7.4): 2.6264236
• Log P: 2.6264243
• 摩尔折射率: 107.0433 cm^3
• 极化性: 37.636024 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.38
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3