(3R)-3,4,4-trimethyl-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 460848
• 分子式: C13H18F3N3O2
• 平均质量: 305.2961296
• 单一同位素质量: 305.13511149
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC([C@](C1)(O)C)(C)C
• Canonical SMILES: Cn1nc(cc1C(=O)N1C[C@](C(C1)(C)C)(C)O)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O2/c1-11(2)6-19(7-12(11,3)21)10(20)8-5-9(13(14,15)16)17-18(8)4/h5,21H,6-7H2,1-4H3/t12-/m0/s1
• InChIKey: LJDRDGNZPZTIMQ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3,4,4-trimethyl-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R)-3,4,4-trimethyl-1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3R)-3,4,4-trimethyl-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.15736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3931497
• LogD (pH = 7.4): 1.3931499
• Log P: 1.3931499
• 摩尔折射率: 81.5688 cm^3
• 极化性: 25.848417 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.81
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2