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

• ChemBase编号: 429788
• 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(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H34N4O2/c1-5-26-15-20(18(3)23-26)14-24-9-10-25(21(16-24)8-11-27)13-19-6-7-22(28-4)17(2)12-19/h6-7,12,15,21,27H,5,8-11,13-14,16H2,1-4H3
• InChIKey: MEGWZDFNTLAYJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxy-3-methylbenzyl)-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): -0.32302168
• LogD (pH = 7.4): 1.4461312
• Log P: 2.1876483
• 摩尔折射率: 125.8392 cm^3
• 极化性: 44.048527 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.52
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6