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

• ChemBase编号: 347867
• 分子式: C18H17F3N4O2
• 平均质量: 378.3483896
• 单一同位素质量: 378.13036046
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CC(F)(F)F)c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C(=O)N(C)C)c1cnn(c1)CC(F)(F)F
• InChI: InChI=1S/C18H17F3N4O2/c1-24(2)17(26)14-7-15(11-8-22-25(9-11)10-18(19,20)21)23-16-6-12(27-3)4-5-13(14)16/h4-9H,10H2,1-3H3
• InChIKey: VQEQOFNZGDMNKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6871421
• LogD (pH = 7.4): 2.6872523
• Log P: 2.6872537
• 摩尔折射率: 104.432 cm^3
• 极化性: 36.502346 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.35
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4