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

• ChemBase编号: 575633
• 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)c1ccc(cc1)C1CCCCC1)CN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H34N4O/c1-25-17-22(18-27-13-11-26(12-14-27)15-16-28)23(24-25)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-10,17,19,28H,2-6,11-16,18H2,1H3
• InChIKey: JJLYKUBAZDSDJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98108923
• LogD (pH = 7.4): 2.75572
• Log P: 3.6475852
• 摩尔折射率: 126.8023 cm^3
• 极化性: 45.964092 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: 4.33
• LOG S: -2.64
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6