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

• ChemBase编号: 374205
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1(nccc1)c1cc(CN2CC(N(CC2)C)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H24N4O/c1-19-9-10-20(14-17(19)6-11-22)13-15-4-2-5-16(12-15)21-8-3-7-18-21/h2-5,7-8,12,17,22H,6,9-11,13-14H2,1H3
• InChIKey: FYNUICFBBFASPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-methyl-4-[3-(1H-pyrazol-1-yl)benzyl]-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): -1.6182985
• LogD (pH = 7.4): 0.12985648
• Log P: 1.2772055
• 摩尔折射率: 89.8404 cm^3
• 极化性: 35.094913 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: -1.24
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5