2-{1-[(2-ethoxyphenyl)methyl]-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 366899
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C26H34N4O2/c1-3-32-25-12-8-7-11-22(25)19-30-15-14-29(20-24(30)13-16-31)18-23-17-28(2)27-26(23)21-9-5-4-6-10-21/h4-12,17,24,31H,3,13-16,18-20H2,1-2H3
• InChIKey: GVXIPHFHZWKCAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9411219
• LogD (pH = 7.4): 2.7158532
• Log P: 3.5759325
• 摩尔折射率: 140.9707 cm^3
• 极化性: 51.516186 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.14
• LOG S: -2.83
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7