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

• ChemBase编号: 404997
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C22H34N4O/c1-22(2,3)17-26-12-11-25(16-20(26)10-13-27)15-19-14-24(4)23-21(19)18-8-6-5-7-9-18/h5-9,14,20,27H,10-13,15-17H2,1-4H3
• InChIKey: PSAJYPBWWSOOIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-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): 0.050106924
• LogD (pH = 7.4): 1.6230929
• Log P: 3.2746267
• 摩尔折射率: 123.2886 cm^3
• 极化性: 44.940434 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: 3.76
• LOG S: -2.44
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7