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

• ChemBase编号: 467555
• 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(c3c(c4ccccc4)cccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C1CN(CCN1c1ccccc1c1ccccc1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C21H20N4O2/c1-15-13-18(23-22-15)21(27)24-11-12-25(20(26)14-24)19-10-6-5-9-17(19)16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,22,23)
• InChIKey: GOBZVAFMPICKGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.837294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8786638
• LogD (pH = 7.4): 1.8772982
• Log P: 1.8788452
• 摩尔折射率: 103.7312 cm^3
• 极化性: 40.112537 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: 1.28
• LOG S: -2.92
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3