6-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 707806
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: C(=O)(N1C(C(F)(F)F)CCC1)c1c2c(nc(c3cn(nc3)C)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O/c1-12-5-6-16-14(8-12)15(9-17(25-16)13-10-24-26(2)11-13)19(28)27-7-3-4-18(27)20(21,22)23/h5-6,8-11,18H,3-4,7H2,1-2H3
• InChIKey: ZOUHQXLNVXBIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 6-methyl-2-(1-methylpyrazol-4-yl)-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]quinoline
• 别名: 6-methyl-2-(1-methyl-1H-pyrazol-4-yl)-4-{[2-(trifluoromethyl)pyrrolidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.823831
• LogD (pH = 7.4): 3.8239098
• Log P: 3.8239107
• 摩尔折射率: 110.2212 cm^3
• 极化性: 38.65923 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.19
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2