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

• ChemBase编号: 336363
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: n1(nc(c(c1)CN(CCO)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H21F2N3O/c1-14-5-3-4-6-17(14)20-15(12-24(2)9-10-26)13-25(23-20)19-8-7-16(21)11-18(19)22/h3-8,11,13,26H,9-10,12H2,1-2H3
• InChIKey: ZUBBAMCPKZZSOV-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}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[1-(2,4-difluorophenyl)-3-(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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2692369
• LogD (pH = 7.4): 3.0209765
• Log P: 4.14226
• 摩尔折射率: 99.4929 cm^3
• 极化性: 38.927464 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -4.62
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6