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

• ChemBase编号: 708580
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H36N4O/c1-4-24-17(3)20(16(2)21-24)15-22-11-12-23(19(14-22)10-13-25)18-8-6-5-7-9-18/h18-19,25H,4-15H2,1-3H3
• InChIKey: PKDNAMIDJPWLIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(1-ethyl-3,5-dimethyl-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): -1.2312595
• LogD (pH = 7.4): 0.17876886
• Log P: 2.106257
• 摩尔折射率: 115.8861 cm^3
• 极化性: 40.41706 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: 3.02
• LOG S: -2.42
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5