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

• ChemBase编号: 547669
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: n1(nc(c(c1)CN(CC(O)CO)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OCC(CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C)O
• InChI: InChI=1S/C21H23F2N3O2/c1-14-5-3-4-6-18(14)21-15(10-25(2)12-17(28)13-27)11-26(24-21)20-8-7-16(22)9-19(20)23/h3-9,11,17,27-28H,10,12-13H2,1-2H3
• InChIKey: UEQGLRPXGQIHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• IUPAC传统名: 3-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)propane-1,2-diol
• 别名: 3-[{[1-(2,4-difluorophenyl)-3-(2-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): 0.82212025
• LogD (pH = 7.4): 2.595268
• Log P: 3.511925
• 摩尔折射率: 105.4554 cm^3
• 极化性: 41.39233 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: 4
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.19
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7