2-(4-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2,2-dimethylpropyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 529299
• 分子式: C21H31ClN4O
• 平均质量: 390.95004
• 单一同位素质量: 390.21863931
• SMILES: n1(ncc(c1)CN1CC(N(CC(C)(C)C)CC1)CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cnn(c1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN4O/c1-21(2,3)16-25-10-9-24(15-20(25)8-11-27)13-17-12-23-26(14-17)19-6-4-18(22)5-7-19/h4-7,12,14,20,27H,8-11,13,15-16H2,1-3H3
• InChIKey: YHVBISUWFMHAMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 112.7875 cm^3
• 极化性: 44.299713 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
• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3924337
• LogD (pH = 7.4): 2.0543678
• Log P: 3.503554

Provided by Chembridge

• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.91
• LOG S: -2.95