2-(1-benzyl-4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 768762
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C25H32N4O/c1-19-8-9-20(2)24(14-19)25-22(15-26-27-25)17-28-11-12-29(23(18-28)10-13-30)16-21-6-4-3-5-7-21/h3-9,14-15,23,30H,10-13,16-18H2,1-2H3,(H,26,27)
• InChIKey: YUOIRBBLTKYSQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3774253
• LogD (pH = 7.4): 3.1239974
• Log P: 4.2799625
• 摩尔折射率: 124.6253 cm^3
• 极化性: 48.95535 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 4.37
• LOG S: -3.09
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7