1-methyl-3-(propan-2-yl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 325047
• 分子式: C13H18F3N3O
• 平均质量: 289.2967296
• 单一同位素质量: 289.14019687
• SMILES: c1(C(=O)N2C(C(F)(F)F)CCC2)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O/c1-8(2)9-7-10(18(3)17-9)12(20)19-6-4-5-11(19)13(14,15)16/h7-8,11H,4-6H2,1-3H3
• InChIKey: IQUMIJCJCILOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-isopropyl-1-methyl-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole
• 别名: 3-isopropyl-1-methyl-5-{[2-(trifluoromethyl)-1-pyrrolidinyl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4145799
• LogD (pH = 7.4): 2.4146516
• Log P: 2.4146526
• 摩尔折射率: 80.1649 cm^3
• 极化性: 25.072258 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.69
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3