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

• ChemBase编号: 494057
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: n1(nc(c(c1)CN(CCO)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)C
• InChI: InChI=1S/C21H24FN3O2/c1-15-6-4-5-7-19(15)25-14-17(13-24(2)10-11-26)21(23-25)16-8-9-20(27-3)18(22)12-16/h4-9,12,14,26H,10-11,13H2,1-3H3
• InChIKey: BNOJPRCORLFVSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.593179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9668533
• LogD (pH = 7.4): 2.718178
• Log P: 3.8418868
• 摩尔折射率: 105.7397 cm^3
• 极化性: 41.79944 Å^3
• 极化表面积: 50.52 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: 3.84
• LOG S: -3.61
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6