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

• ChemBase编号: 850872
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(cn(nc1)C)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H28N4O/c1-16-3-5-17(6-4-16)14-23-9-8-22(15-19(23)7-10-24)13-18-11-20-21(2)12-18/h3-6,11-12,19,24H,7-10,13-15H2,1-2H3
• InChIKey: UOYKSRHYUBSCOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.805489
• LogD (pH = 7.4): 0.96880496
• Log P: 1.8571415
• 摩尔折射率: 110.0359 cm^3
• 极化性: 37.933872 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: 2.39
• LOG S: -1.72
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6