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

• ChemBase编号: 494627
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c(n(nc1)CC)C)CN1CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cnn(c1C)CC
• InChI: InChI=1S/C22H34N4O2/c1-4-26-18(3)20(14-23-26)16-24-11-12-25(21(17-24)10-13-27)15-19-6-8-22(9-7-19)28-5-2/h6-9,14,21,27H,4-5,10-13,15-17H2,1-3H3
• InChIKey: WKMKKECVIGGMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-4-[(1-ethyl-5-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): -0.36725217
• LogD (pH = 7.4): 1.397223
• Log P: 2.099226
• 摩尔折射率: 126.1048 cm^3
• 极化性: 44.126762 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: -2.35
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6