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

• ChemBase编号: 707793
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H34N4O2/c1-4-26-16-20(18(3)23-26)14-24-11-12-25(21(17-24)10-13-27)15-19-8-6-7-9-22(19)28-5-2/h6-9,16,21,27H,4-5,10-15,17H2,1-3H3
• InChIKey: MSRKDXAWDHBVRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2581955
• LogD (pH = 7.4): 1.4758271
• Log P: 2.031035
• 摩尔折射率: 125.5466 cm^3
• 极化性: 44.12553 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -1.82
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6