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

• ChemBase编号: 469053
• 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(Cc3c(C)cccc3)CC2)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H34N4O/c1-20-7-4-5-9-24(20)18-29-13-12-28(19-26(29)11-14-31)17-23-8-6-10-25(16-23)30-22(3)15-21(2)27-30/h4-10,15-16,26,31H,11-14,17-19H2,1-3H3
• InChIKey: BTYXTQTXDHONPF-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-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-[(2-methylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8203226
• LogD (pH = 7.4): 2.5291722
• Log P: 3.8460314
• 摩尔折射率: 129.2354 cm^3
• 极化性: 50.014046 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -3.9
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7