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

• ChemBase编号: 709066
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: n1(ncc(c1)CN1CC(N(Cc2c(OCC)cccc2)CC1)CCO)c1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C26H34N4O2/c1-3-32-26-7-5-4-6-23(26)19-29-14-13-28(20-25(29)12-15-31)17-22-16-27-30(18-22)24-10-8-21(2)9-11-24/h4-11,16,18,25,31H,3,12-15,17,19-20H2,1-2H3
• InChIKey: AMSZZSSVNKECGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-ethoxybenzyl)-4-{[1-(4-methylphenyl)-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): 1.485753
• LogD (pH = 7.4): 3.2045295
• Log P: 3.7142367
• 摩尔折射率: 130.706 cm^3
• 极化性: 50.820667 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: 4.78
• LOG S: -3.21
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7