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

• ChemBase编号: 570434
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: N1(C(CN(Cc2cn(nc2)CC)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H32N4O/c1-2-21-14-16(12-19-21)13-20-9-10-22(18(15-20)8-11-23)17-6-4-3-5-7-17/h12,14,17-18,23H,2-11,13,15H2,1H3
• InChIKey: QSYQMAHRVODZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(1-ethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclohexyl-4-[(1-ethyl-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): -1.5551889
• LogD (pH = 7.4): -0.13568151
• Log P: 1.7753255
• 摩尔折射率: 106.1449 cm^3
• 极化性: 36.89132 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: 2.58
• LOG S: -1.19
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5