N-ethyl-6-fluoro-N-methyl-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase编号: 851783
• 分子式: C18H16F4N4O
• 平均质量: 380.3394528
• 单一同位素质量: 380.12602403
• SMILES: c1(C(=O)N(CC)C)c2c(nc(c3cn(nc3)CC(F)(F)F)c1)ccc(c2)F
• Canonical SMILES: CCN(C(=O)c1cc(nc2c1cc(F)cc2)c1cnn(c1)CC(F)(F)F)C
• InChI: InChI=1S/C18H16F4N4O/c1-3-25(2)17(27)14-7-16(24-15-5-4-12(19)6-13(14)15)11-8-23-26(9-11)10-18(20,21)22/h4-9H,3,10H2,1-2H3
• InChIKey: BGCLDDVIYXYUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-fluoro-N-methyl-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC传统名: N-ethyl-6-fluoro-N-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]quinoline-4-carboxamide
• 别名: N-ethyl-6-fluoro-N-methyl-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): 3.3444018
• LogD (pH = 7.4): 3.3444343
• Log P: 3.3444347
• 摩尔折射率: 102.9338 cm^3
• 极化性: 35.53619 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.76
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4