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

• ChemBase编号: 843553
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-15-7-9-17(10-8-15)25-12-11-24(14-19(25)26)21(27)18-13-22-23-20(18)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,22,23)
• InChIKey: QKIUNGIGPOVCMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.75388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7267165
• LogD (pH = 7.4): 2.7265544
• Log P: 2.7267456
• 摩尔折射率: 103.9314 cm^3
• 极化性: 40.118443 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: 1.75
• LOG S: -3.32
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3