ethyl 4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 824567
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-2-29-23(28)27-14-12-26(13-15-27)17-21-16-24-25-22(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,16H,2,12-15,17H2,1H3,(H,24,25)
• InChIKey: ZSPFWWLRWDFOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.473445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.696951
• LogD (pH = 7.4): 3.8651755
• Log P: 3.9492407
• 摩尔折射率: 114.882 cm^3
• 极化性: 46.52036 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.09
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4