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

• ChemBase编号: 552004
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(CCO)C
• Canonical SMILES: OCCN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H25N3O/c1-16-7-9-20(10-8-16)24-15-19(14-23(3)11-12-25)21(22-24)18-6-4-5-17(2)13-18/h4-10,13,15,25H,11-12,14H2,1-3H3
• InChIKey: VOFBGKDVBQMWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amino]ethanol
• 别名: 2-(methyl{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]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): 1.4949137
• LogD (pH = 7.4): 3.24617
• Log P: 4.3702774
• 摩尔折射率: 104.1013 cm^3
• 极化性: 41.50255 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: -4.41
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6