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

• ChemBase编号: 454564
• 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(c3n[nH]cc3)cc2)C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1ccc(cc1)c1cc[nH]n1)c1ccccc1C
• InChI: InChI=1S/C22H22N4O2/c1-15-5-3-4-6-20(15)26-13-16(2)25(14-21(26)27)22(28)18-9-7-17(8-10-18)19-11-12-23-24-19/h3-12,16H,13-14H2,1-2H3,(H,23,24)
• InChIKey: OKCSJSHPESBIQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1431723
• LogD (pH = 7.4): 3.1433187
• Log P: 3.1433206
• 摩尔折射率: 108.3502 cm^3
• 极化性: 41.95428 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: 2.01
• LOG S: -3.65
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3