1-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propan-2-ol

• ChemBase编号: 532683
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(CC(O)C)C
• Canonical SMILES: CC(CN(Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)C)O
• InChI: InChI=1S/C21H24FN3O/c1-15-4-10-20(11-5-15)25-14-18(13-24(3)12-16(2)26)21(23-25)17-6-8-19(22)9-7-17/h4-11,14,16,26H,12-13H2,1-3H3
• InChIKey: VSLXYCCYKPTMTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propan-2-ol
• IUPAC传统名: 1-({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)propan-2-ol
• 别名: 1-[{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 15.287587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.341572
• LogD (pH = 7.4): 3.0237794
• Log P: 4.416133
• 摩尔折射率: 103.6953 cm^3
• 极化性: 41.1436 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: 4.27
• LOG S: -4.42
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6