2-(1-methyl-4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 481838
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C18H26N4O/c1-15-4-5-18(22-8-3-7-19-22)16(12-15)13-21-10-9-20(2)17(14-21)6-11-23/h3-5,7-8,12,17,23H,6,9-11,13-14H2,1-2H3
• InChIKey: KWLZVVRBXFCFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-methyl-4-[5-methyl-2-(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): -1.1880112
• LogD (pH = 7.4): 0.5370673
• Log P: 1.7906269
• 摩尔折射率: 94.8816 cm^3
• 极化性: 36.860188 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: 2.64
• LOG S: -1.42
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5