2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 551966
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C26H34N4O/c1-20-8-9-21(2)25(16-20)26-23(17-27-28-26)18-29-13-14-30(24(19-29)11-15-31)12-10-22-6-4-3-5-7-22/h3-9,16-17,24,31H,10-15,18-19H2,1-2H3,(H,27,28)
• InChIKey: CIAVUDHLEUWCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-phenylethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-phenylethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.470967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5346857
• LogD (pH = 7.4): 3.2384634
• Log P: 4.5686235
• 摩尔折射率: 129.3803 cm^3
• 极化性: 50.724533 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 4.68
• LOG S: -3.59
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8