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

• ChemBase编号: 424774
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CCO)CC
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1)CC
• InChI: InChI=1S/C21H24FN3O2/c1-3-24(11-12-26)14-16-15-25(17-7-5-4-6-8-17)23-21(16)19-10-9-18(27-2)13-20(19)22/h4-10,13,15,26H,3,11-12,14H2,1-2H3
• InChIKey: FCGOTWWIPRQYSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6199783
• LogD (pH = 7.4): 2.3069234
• Log P: 3.6852734
• 摩尔折射率: 105.4471 cm^3
• 极化性: 41.88415 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 4.07
• LOG S: -2.94
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6