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

• ChemBase编号: 643363
• 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(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H34N4O2/c1-4-26-16-20(18(3)23-26)15-24-11-12-25(21(17-24)10-13-27)14-19-6-8-22(9-7-19)28-5-2/h6-9,16,21,27H,4-5,10-15,17H2,1-3H3
• InChIKey: IVWUYTVSAJWEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-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): -0.41633517
• LogD (pH = 7.4): 1.3459468
• Log P: 2.031035
• 摩尔折射率: 125.5466 cm^3
• 极化性: 44.125286 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: -2.48
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6