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

• ChemBase编号: 395790
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1)CCO
• InChI: InChI=1S/C21H24FN3O3/c1-28-18-7-8-19(20(22)13-18)21-16(14-24(9-11-26)10-12-27)15-25(23-21)17-5-3-2-4-6-17/h2-8,13,15,26-27H,9-12,14H2,1H3
• InChIKey: HJADJQYKVJEJHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.291418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.07295438
• LogD (pH = 7.4): 1.6991794
• Log P: 2.6383634
• 摩尔折射率: 106.9908 cm^3
• 极化性: 42.49299 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.03
• LOG S: -2.64
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 8