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

• ChemBase编号: 785016
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)CCO
• InChI: InChI=1S/C21H24FN3O2/c1-16-4-2-7-20(12-16)25-15-18(14-24(8-10-26)9-11-27)21(23-25)17-5-3-6-19(22)13-17/h2-7,12-13,15,26-27H,8-11,14H2,1H3
• InChIKey: HEWVFHWKZNMTCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.291418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5933539
• LogD (pH = 7.4): 2.3652177
• Log P: 3.309456
• 摩尔折射率: 105.5688 cm^3
• 极化性: 41.74456 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.48
• LOG S: -3.55
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 8