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

• ChemBase编号: 720476
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: n1(nc(c(c1)CN(CCO)CCO)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)CCO
• InChI: InChI=1S/C21H23F2N3O2/c1-15-4-2-3-5-18(15)21-16(13-25(8-10-27)9-11-28)14-26(24-21)20-7-6-17(22)12-19(20)23/h2-7,12,14,27-28H,8-11,13H2,1H3
• InChIKey: YRJBBLSPZSYGJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethanol
• 别名: 2,2'-({[1-(2,4-difluorophenyl)-3-(2-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): 0.7381115
• LogD (pH = 7.4): 2.5100963
• Log P: 3.452158
• 摩尔折射率: 105.7852 cm^3
• 极化性: 41.392326 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: 4
• 质子供体: 2
• Log P: 4.23
• LOG S: -4.63
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 8