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

• ChemBase编号: 766902
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(CCO)CC
• Canonical SMILES: OCCN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)CC
• InChI: InChI=1S/C22H27N3O/c1-4-24(12-13-26)15-20-16-25(21-10-8-17(2)9-11-21)23-22(20)19-7-5-6-18(3)14-19/h5-11,14,16,26H,4,12-13,15H2,1-3H3
• InChIKey: DVNMTIPBQDNGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[ethyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amino]ethanol
• 别名: 2-(ethyl{[3-(3-methylphenyl)-1-(4-methylphenyl)-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): 1.6577072
• LogD (pH = 7.4): 3.3425918
• Log P: 4.7270856
• 摩尔折射率: 108.8499 cm^3
• 极化性: 43.349586 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: 4.84
• LOG S: -3.9
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6