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

• ChemBase编号: 435756
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CCO)CC
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CC
• InChI: InChI=1S/C21H25N3O2/c1-3-24(13-14-25)16-18-15-23(2)22-21(18)17-9-11-20(12-10-17)26-19-7-5-4-6-8-19/h4-12,15,25H,3,13-14,16H2,1-2H3
• InChIKey: QPMMWXUHNVKDGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4450262
• LogD (pH = 7.4): 2.1146216
• Log P: 3.5425715
• 摩尔折射率: 115.55 cm^3
• 极化性: 41.56297 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -2.53
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7