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

• ChemBase编号: 625832
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H24N4O/c1-19-8-9-20(14-17(19)7-10-22)12-15-11-18-21(13-15)16-5-3-2-4-6-16/h2-6,11,13,17,22H,7-10,12,14H2,1H3
• InChIKey: HICZRMXMCJRAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[(1-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): -1.3464466
• LogD (pH = 7.4): 0.42793617
• Log P: 1.2772055
• 摩尔折射率: 89.8404 cm^3
• 极化性: 35.095207 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: 2.14
• LOG S: -1.3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5