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

• ChemBase编号: 657007
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)C
• InChI: InChI=1S/C20H22FN3O/c1-15-5-3-8-19(11-15)24-14-17(13-23(2)9-10-25)20(22-24)16-6-4-7-18(21)12-16/h3-8,11-12,14,25H,9-10,13H2,1-2H3
• InChIKey: XSGWUSAUEXMQTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593179
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1245937
• LogD (pH = 7.4): 2.8759315
• Log P: 3.999558
• 摩尔折射率: 99.2765 cm^3
• 极化性: 39.302776 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.18
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6