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

• ChemBase编号: 700023
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2cn(nc2)CC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H30N4O/c1-3-24-14-18(12-21-24)13-22-9-10-23(20(16-22)8-11-25)15-19-7-5-4-6-17(19)2/h4-7,12,14,20,25H,3,8-11,13,15-16H2,1-2H3
• InChIKey: NATVFZDWKNAUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylpyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-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): -0.63133526
• LogD (pH = 7.4): 1.126089
• Log P: 2.2139494
• 摩尔折射率: 114.7845 cm^3
• 极化性: 39.778294 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: 2.87
• LOG S: -1.12
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6