1-(3,5-dimethylphenyl)-4-[4-(1H-pyrazol-1-yl)benzoyl]piperazin-2-one

• ChemBase编号: 846363
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)CN(C(=O)c2ccc(n3nccc3)cc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H22N4O2/c1-16-12-17(2)14-20(13-16)25-11-10-24(15-21(25)27)22(28)18-4-6-19(7-5-18)26-9-3-8-23-26/h3-9,12-14H,10-11,15H2,1-2H3
• InChIKey: JSAMOGKUWLDGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[4-(1H-pyrazol-1-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[4-(pyrazol-1-yl)benzoyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[4-(1H-pyrazol-1-yl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291276
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9886687
• LogD (pH = 7.4): 2.9887252
• Log P: 2.988726
• 摩尔折射率: 108.8827 cm^3
• 极化性: 41.192646 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: 1.98
• LOG S: -3.62
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3