1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine

• ChemBase编号: 743366
• 分子式: C13H19F3N4O
• 平均质量: 304.3113696
• 单一同位素质量: 304.15109591
• SMILES: c1(C(=O)N2CCN(CC(F)(F)F)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C13H19F3N4O/c1-10(2)20-8-11(7-17-20)12(21)19-5-3-18(4-6-19)9-13(14,15)16/h7-8,10H,3-6,9H2,1-2H3
• InChIKey: NWRTWSNWDGSFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC传统名: 1-(1-isopropylpyrazole-4-carbonyl)-4-(2,2,2-trifluoroethyl)piperazine
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-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): 1.2746718
• LogD (pH = 7.4): 1.2746968
• Log P: 1.2746971
• 摩尔折射率: 84.5008 cm^3
• 极化性: 26.665274 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: 0.9
• LOG S: -2.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4