3-(propan-2-yl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase编号: 762117
• 分子式: C12H15F3N4O2
• 平均质量: 304.2683096
• 单一同位素质量: 304.1147104
• SMILES: c1(C(=O)N2C(C(=O)NCC2)C(C)C)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)c1[nH]nc(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H15F3N4O2/c1-6(2)9-10(20)16-3-4-19(9)11(21)7-5-8(18-17-7)12(13,14)15/h5-6,9H,3-4H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: MAOGOGDEIYKXMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.324721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9379394
• LogD (pH = 7.4): 0.89103293
• Log P: 0.9385734
• 摩尔折射率: 68.4204 cm^3
• 极化性: 24.775845 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.96
• LOG S: -1.91
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3