4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 558977
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-2-16-8-10-17(11-9-16)19-14-20(24-23-19)22(28)25-12-13-26(21(27)15-25)18-6-4-3-5-7-18/h3-11,14H,2,12-13,15H2,1H3,(H,23,24)
• InChIKey: XYOBBEFQHYVKNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.397778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0912418
• LogD (pH = 7.4): 3.0870783
• Log P: 3.0913155
• 摩尔折射率: 108.4099 cm^3
• 极化性: 41.960682 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.6
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4