2-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 664443
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cnn(c1C)CC
• InChI: InChI=1S/C21H32N4O/c1-4-25-18(3)20(13-22-25)14-23-10-11-24(21(16-23)9-12-26)15-19-8-6-5-7-17(19)2/h5-8,13,21,26H,4,9-12,14-16H2,1-3H3
• InChIKey: NOWQGBACBCOEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(2-methylbenzyl)-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): -0.45922986
• LogD (pH = 7.4): 1.2933024
• Log P: 2.4135108
• 摩尔折射率: 119.9342 cm^3
• 极化性: 41.542522 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -1.99
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6