2-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethan-1-ol

• ChemBase编号: 407942
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)CCO
• InChI: InChI=1S/C21H24FN3O2/c1-16-2-8-20(9-3-16)25-15-18(14-24(10-12-26)11-13-27)21(23-25)17-4-6-19(22)7-5-17/h2-9,15,26-27H,10-14H2,1H3
• InChIKey: GASDQGLTQURASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethanol
• 别名: 2,2'-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}imino)diethanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.291418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5927606
• LogD (pH = 7.4): 2.3645914
• Log P: 3.309456
• 摩尔折射率: 105.5688 cm^3
• 极化性: 41.73975 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.48
• LOG S: -3.56
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 8