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

• ChemBase编号: 359743
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C18H26N4O/c1-20-9-10-22(14-17(20)8-11-23)13-16-12-21(2)19-18(16)15-6-4-3-5-7-15/h3-7,12,17,23H,8-11,13-14H2,1-2H3
• InChIKey: VILZSVJITWOHKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2371303
• LogD (pH = 7.4): 0.51238155
• Log P: 1.6523226
• 摩尔折射率: 105.1463 cm^3
• 极化性: 37.55523 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.48
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5