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

• ChemBase编号: 571256
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c1-11-2-4-12(5-3-11)9-23-6-7-24(10-15(23)25)16(26)13-8-14(22-21-13)17(18,19)20/h2-5,8H,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: DOUJIAMRQSLQGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.329004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9432567
• LogD (pH = 7.4): 1.8967848
• Log P: 1.9438846
• 摩尔折射率: 89.4814 cm^3
• 极化性: 32.251347 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4