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

• ChemBase编号: 626813
• 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)cn(nc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-16-7-9-18(10-8-16)24-12-11-23(15-20(24)26)21(27)17-13-22-25(14-17)19-5-3-2-4-6-19/h2-10,13-14H,11-12,15H2,1H3
• InChIKey: CVXKTMGRSMCAPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2949
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4752991
• LogD (pH = 7.4): 2.4753044
• Log P: 2.4753044
• 摩尔折射率: 103.8415 cm^3
• 极化性: 39.43308 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3