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

• ChemBase编号: 527252
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C21H20N4O3/c1-14-6-8-15(9-7-14)25-11-10-24(13-20(25)27)21(28)18-12-17(22-23-18)16-4-2-3-5-19(16)26/h2-9,12,26H,10-11,13H2,1H3,(H,22,23)
• InChIKey: WGJWRGJBNNJLIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7992735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3429573
• LogD (pH = 7.4): 2.3263679
• Log P: 2.3431814
• 摩尔折射率: 105.7898 cm^3
• 极化性: 40.72345 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.7
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3