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

• ChemBase编号: 581569
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(cn(nc1)C)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C15H28N4O/c1-13(2)9-19-6-5-18(12-15(19)4-7-20)11-14-8-16-17(3)10-14/h8,10,13,15,20H,4-7,9,11-12H2,1-3H3
• InChIKey: KOBQTQNFACRKIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3353496
• LogD (pH = 7.4): -0.73939466
• Log P: 0.8635502
• 摩尔折射率: 94.1263 cm^3
• 极化性: 32.093807 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: 1.66
• LOG S: -0.34
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5