4-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 489192
• 分子式: C14H20F2N4O2
• 平均质量: 314.3310064
• 单一同位素质量: 314.15543234
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)CC(C)C)C)n(ncc1)C(F)F
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1ccnn1C(F)F)C
• InChI: InChI=1S/C14H20F2N4O2/c1-9(2)8-18-6-7-19(10(3)12(18)21)13(22)11-4-5-17-20(11)14(15)16/h4-5,9-10,14H,6-8H2,1-3H3
• InChIKey: KRSWSNMWHQAXLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[2-(difluoromethyl)pyrazole-3-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.62403
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3057896
• LogD (pH = 7.4): 1.3057929
• Log P: 1.3057929
• 摩尔折射率: 87.6889 cm^3
• 极化性: 28.503038 Å^3
• 极化表面积: 58.44 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: -0.47
• LOG S: -2.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4