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

• ChemBase编号: 422387
• 分子式: C14H21F3N4O
• 平均质量: 318.3379496
• 单一同位素质量: 318.16674597
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(CC(F)(F)F)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)N1CCN(CC1)CC(F)(F)F)C
• InChI: InChI=1S/C14H21F3N4O/c1-10(2)11-8-12(19(3)18-11)13(22)21-6-4-20(5-7-21)9-14(15,16)17/h8,10H,4-7,9H2,1-3H3
• InChIKey: FMUDOFSVWMUJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(2,2,2-trifluoroethyl)piperazine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(2,2,2-trifluoroethyl)piperazine
• 别名: 1-[(3-isopropyl-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): 1.79612
• LogD (pH = 7.4): 1.7962065
• Log P: 1.7962075
• 摩尔折射率: 89.0038 cm^3
• 极化性: 28.400993 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: 0.74
• LOG S: -2.15
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4