4-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 854607
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1[nH]nc(c1C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15-8-10-18(11-9-15)26-13-12-25(14-19(26)27)22(28)21-16(2)20(23-24-21)17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,23,24)
• InChIKey: CICFQOYOBMKHNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.674143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1601484
• LogD (pH = 7.4): 3.1599426
• Log P: 3.1601682
• 摩尔折射率: 108.8501 cm^3
• 极化性: 41.88482 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: 1.89
• LOG S: -3.54
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3