1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine

• ChemBase编号: 733876
• 分子式: C15H23F3N4O
• 平均质量: 332.3645296
• 单一同位素质量: 332.18239604
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)CC(F)(F)F)C)C
• InChI: InChI=1S/C15H23F3N4O/c1-11(2)8-12-9-13(20(3)19-12)14(23)22-6-4-21(5-7-22)10-15(16,17)18/h9,11H,4-8,10H2,1-3H3
• InChIKey: RQKJXVNXTQXSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2,2,2-trifluoroethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9847108
• LogD (pH = 7.4): 1.9848077
• Log P: 1.984809
• 摩尔折射率: 93.5789 cm^3
• 极化性: 30.21156 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.27
• LOG S: -2.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5