2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)ethan-1-ol

• ChemBase编号: 375401
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: n1(nc(c(c1)CN(CCO)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C21H25N3O/c1-16-9-10-17(2)20(13-16)24-15-19(14-23(3)11-12-25)21(22-24)18-7-5-4-6-8-18/h4-10,13,15,25H,11-12,14H2,1-3H3
• InChIKey: HZUKFQXXTYRFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(methyl)amino)ethanol
• 别名: 2-[{[1-(2,5-dimethylphenyl)-3-phenyl-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): 1.4950832
• LogD (pH = 7.4): 3.2463746
• Log P: 4.3702774
• 摩尔折射率: 104.1013 cm^3
• 极化性: 41.503708 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: 4.31
• LOG S: -4.1
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6