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

• ChemBase编号: 725514
• 分子式: C15H13F3N4O2
• 平均质量: 338.2845296
• 单一同位素质量: 338.09906034
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N4O2/c16-15(17,18)12-8-11(19-20-12)14(24)21-6-7-22(13(23)9-21)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,19,20)
• InChIKey: NDMJUHBHLCQBOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.32898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3633206
• LogD (pH = 7.4): 1.3168464
• Log P: 1.3639485
• 摩尔折射率: 79.6052 cm^3
• 极化性: 28.699606 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.52
• LOG S: -2.11
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3