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

• ChemBase编号: 667760
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C23H36N4O/c1-19(2)15-21-16-22(25-24-21)17-26-12-13-27(23(18-26)10-14-28)11-6-9-20-7-4-3-5-8-20/h3-5,7-8,16,19,23,28H,6,9-15,17-18H2,1-2H3,(H,24,25)
• InChIKey: SEVAYINDHVRXBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5607374
• LogD (pH = 7.4): 2.2996774
• Log P: 3.4884174
• 摩尔折射率: 117.4358 cm^3
• 极化性: 45.31838 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.29
• LOG S: -3.33
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 9