3-methyl-1-propyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 672914
• 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)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCCC1C(F)(F)F)C
• InChI: InChI=1S/C13H18F3N3O/c1-3-6-18-8-10(9(2)17-18)12(20)19-7-4-5-11(19)13(14,15)16/h8,11H,3-7H2,1-2H3
• InChIKey: GQDHMSURRXRCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-propyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-methyl-1-propyl-4-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]pyrazole
• 别名: 3-methyl-1-propyl-4-{[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): 2.130326
• LogD (pH = 7.4): 2.1304579
• Log P: 2.1304595
• 摩尔折射率: 80.3586 cm^3
• 极化性: 25.071398 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4