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

• ChemBase编号: 362224
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c1-11-3-5-12(6-4-11)24-8-7-23(10-15(24)25)16(26)13-9-14(17(18,19)20)21-22(13)2/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: DZJBAMSPASOSNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293404
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0010457
• LogD (pH = 7.4): 2.001046
• Log P: 2.001046
• 摩尔折射率: 99.8624 cm^3
• 极化性: 32.16898 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.83
• LOG S: -2.58
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3