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

• ChemBase编号: 535231
• 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)c2ccccc2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-28-17-9-7-15(8-10-17)18-13-19(23-22-18)21(27)24-11-12-25(20(26)14-24)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,22,23)
• InChIKey: IKHSSAJVMQRHSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.420528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.975582
• LogD (pH = 7.4): 1.9716322
• Log P: 1.9756541
• 摩尔折射率: 105.2309 cm^3
• 极化性: 40.865524 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.61
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4