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

• ChemBase编号: 822299
• 分子式: C22H26FN3O
• 平均质量: 367.4597432
• 单一同位素质量: 367.20599069
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C22H26FN3O/c1-16(2)25(12-13-27)14-19-15-26(21-10-4-17(3)5-11-21)24-22(19)18-6-8-20(23)9-7-18/h4-11,15-16,27H,12-14H2,1-3H3
• InChIKey: VUMXKBBZPGPCSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5461459
• LogD (pH = 7.4): 3.1139085
• Log P: 4.772941
• 摩尔折射率: 108.4439 cm^3
• 极化性: 42.989403 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: 4
• 质子供体: 1
• Log P: 4.83
• LOG S: -4.37
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6