3-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol

• ChemBase编号: 485900
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)C)O
• InChI: InChI=1S/C21H24FN3O2/c1-15-5-3-8-19(9-15)25-12-17(11-24(2)13-20(27)14-26)21(23-25)16-6-4-7-18(22)10-16/h3-10,12,20,26-27H,11,13-14H2,1-2H3
• InChIKey: GUAHLOZDPFOOEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC传统名: 3-({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• 别名: 3-[{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.99754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.677406
• LogD (pH = 7.4): 2.4504735
• Log P: 3.369223
• 摩尔折射率: 105.239 cm^3
• 极化性: 41.744564 Å^3
• 极化表面积: 61.52 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: 2
• Log P: 3.9
• LOG S: -3.99
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7