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

• ChemBase编号: 729771
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C23H34N4O/c1-25-16-20(23(24-25)19-8-4-2-5-9-19)17-26-13-14-27(22(18-26)12-15-28)21-10-6-3-7-11-21/h2,4-5,8-9,16,21-22,28H,3,6-7,10-15,17-18H2,1H3
• InChIKey: IXKKLYHPLIYFLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06987781
• LogD (pH = 7.4): 1.3727674
• Log P: 3.4515932
• 摩尔折射率: 126.1605 cm^3
• 极化性: 46.04724 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -3.08
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6