2-(1-cyclohexyl-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 324254
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: N1(C(CN(Cc2n[nH]c(c2)CC(C)C)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C20H36N4O/c1-16(2)12-17-13-18(22-21-17)14-23-9-10-24(20(15-23)8-11-25)19-6-4-3-5-7-19/h13,16,19-20,25H,3-12,14-15H2,1-2H3,(H,21,22)
• InChIKey: XDDDLPYBTYBZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclohexyl-4-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.343024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46077672
• LogD (pH = 7.4): 1.0263798
• Log P: 2.829985
• 摩尔折射率: 104.4814 cm^3
• 极化性: 40.58007 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.76
• LOG S: -2.51
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6