3-propyl-5-[2-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 619126
• 分子式: C12H16F3N3O
• 平均质量: 275.2701496
• 单一同位素质量: 275.12454681
• SMILES: c1(C(=O)N2C(C(F)(F)F)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC1C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O/c1-2-4-8-7-9(17-16-8)11(19)18-6-3-5-10(18)12(13,14)15/h7,10H,2-6H2,1H3,(H,16,17)
• InChIKey: QEWXOUFWDKMHQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.756843
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1924157
• LogD (pH = 7.4): 2.1906986
• Log P: 2.1925588
• 摩尔折射率: 64.9754 cm^3
• 极化性: 23.34371 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 0.79
• LOG S: -1.88
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4