2-ethyl-4-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1-(propan-2-yl)piperazine

• ChemBase编号: 792855
• 分子式: C15H23F3N4O
• 平均质量: 332.3645296
• 单一同位素质量: 332.18239604
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C15H23F3N4O/c1-5-11-9-21(6-7-22(11)10(2)3)14(23)12-8-13(15(16,17)18)19-20(12)4/h8,10-11H,5-7,9H2,1-4H3
• InChIKey: GUZWJOXKJBPYOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperazine
• 别名: 2-ethyl-1-isopropyl-4-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14970195
• LogD (pH = 7.4): 1.8841197
• Log P: 2.4423983
• 摩尔折射率: 93.4727 cm^3
• 极化性: 30.274902 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4