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

• ChemBase编号: 675058
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CC(CO)(C)C)C
• Canonical SMILES: OCC(CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)C)(C)C
• InChI: InChI=1S/C23H28FN3O/c1-17-7-5-10-21(11-17)27-14-19(13-26(4)15-23(2,3)16-28)22(25-27)18-8-6-9-20(24)12-18/h5-12,14,28H,13,15-16H2,1-4H3
• InChIKey: RPUCKVIKGJLQHA-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)-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)-2,2-dimethylpropan-1-ol
• 别名: 3-[{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.903275
• LogD (pH = 7.4): 3.554057
• Log P: 5.031193
• 摩尔折射率: 112.9012 cm^3
• 极化性: 44.8402 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.74
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7