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

• ChemBase编号: 315621
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCCCC1)CCO)c1c(OC)cccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C23H34N4O2/c1-29-23-10-6-5-9-22(23)27-17-19(15-24-27)16-25-12-13-26(21(18-25)11-14-28)20-7-3-2-4-8-20/h5-6,9-10,15,17,20-21,28H,2-4,7-8,11-14,16,18H2,1H3
• InChIKey: VAPHUCFCYXMADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclohexyl-4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40519905
• LogD (pH = 7.4): 1.0267099
• Log P: 2.9188046
• 摩尔折射率: 117.3178 cm^3
• 极化性: 46.089775 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.23
• LOG S: -2.93
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6