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

• ChemBase编号: 586983
• 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(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c1-10-5-11(2)7-12(6-10)24-4-3-23(9-15(24)25)16(26)13-8-14(22-21-13)17(18,19)20/h5-8H,3-4,9H2,1-2H3,(H,21,22)
• InChIKey: ZXJXQEOSZMQRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-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): 2.3901634
• LogD (pH = 7.4): 2.3436892
• Log P: 2.3907912
• 摩尔折射率: 89.6876 cm^3
• 极化性: 32.17258 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: 1.44
• LOG S: -3.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3