2-{1-[(2-methylphenyl)methyl]-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 789453
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C24H30N4O/c1-19-7-5-6-10-21(19)17-28-13-12-27(18-23(28)11-14-29)16-22-15-25-26-24(22)20-8-3-2-4-9-20/h2-10,15,23,29H,11-14,16-18H2,1H3,(H,25,26)
• InChIKey: ASOIDWPEIWRAAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74464184
• LogD (pH = 7.4): 2.4534113
• Log P: 3.7665412
• 摩尔折射率: 119.5841 cm^3
• 极化性: 47.190353 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: 4.12
• LOG S: -2.44
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7