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

• ChemBase编号: 736215
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: n1(ncc(c1)CN1CC(N(Cc2c(F)cccc2)CC1)CCO)c1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C24H29FN4O/c1-19-6-8-22(9-7-19)29-16-20(14-26-29)15-27-11-12-28(23(18-27)10-13-30)17-21-4-2-3-5-24(21)25/h2-9,14,16,23,30H,10-13,15,17-18H2,1H3
• InChIKey: TXZMTSIVICKOJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.600298
• LogD (pH = 7.4): 3.2640479
• Log P: 3.6578019
• 摩尔折射率: 119.7106 cm^3
• 极化性: 46.086 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: 4.47
• LOG S: -3.27
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7