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

• ChemBase编号: 375363
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N(CCc3ccccc3)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H34N4O/c1-21-17-22(2)30(27-21)25-10-6-9-24(18-25)19-28-14-15-29(26(20-28)12-16-31)13-11-23-7-4-3-5-8-23/h3-10,17-18,26,31H,11-16,19-20H2,1-2H3
• InChIKey: XYZFJEYWQBSSJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5788156
• LogD (pH = 7.4): 2.280632
• Log P: 3.6212714
• 摩尔折射率: 128.9492 cm^3
• 极化性: 50.01696 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.25
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8