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

• ChemBase编号: 416355
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C25H32N4O/c1-20-8-6-7-11-22(20)18-29-14-13-28(19-24(29)12-15-30)17-23-16-27(2)26-25(23)21-9-4-3-5-10-21/h3-11,16,24,30H,12-15,17-19H2,1-2H3
• InChIKey: TUGMIXCVICOGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-methylbenzyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-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): 0.8619658
• LogD (pH = 7.4): 2.5682154
• Log P: 3.8902173
• 摩尔折射率: 134.8001 cm^3
• 极化性: 48.952892 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: 4.14
• LOG S: -3.13
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7