(3S,4R)-N,N-dimethyl-4-propyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 396707
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)N(C)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H21F3N4O/c1-4-5-9-7-21(8-11(9)20(2)3)13(22)10-6-12(19-18-10)14(15,16)17/h6,9,11H,4-5,7-8H2,1-3H3,(H,18,19)/t9-,11-/m1/s1
• InChIKey: FUHBBEYUCKETIG-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-propyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-propyl-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-propyl-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 8.261534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1223972
• LogD (pH = 7.4): 0.41105866
• Log P: 1.0830362
• 摩尔折射率: 78.3005 cm^3
• 极化性: 28.537327 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5