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

• ChemBase编号: 699673
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(CCC(O)(C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)CCC(O)(C)C
• InChI: InChI=1S/C23H28FN3O/c1-17-5-11-21(12-6-17)27-16-19(15-26(4)14-13-23(2,3)28)22(25-27)18-7-9-20(24)10-8-18/h5-12,16,28H,13-15H2,1-4H3
• InChIKey: QKXNEQXTDFJGJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6525971
• LogD (pH = 7.4): 3.3183413
• Log P: 4.7566695
• 摩尔折射率: 113.1989 cm^3
• 极化性: 44.83531 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.66
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7