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

• ChemBase编号: 681361
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n1(nc(c(c1)CN(CCO)CCO)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)CCO
• InChI: InChI=1S/C22H27N3O2/c1-17-8-9-18(2)21(14-17)25-16-20(15-24(10-12-26)11-13-27)22(23-25)19-6-4-3-5-7-19/h3-9,14,16,26-27H,10-13,15H2,1-2H3
• InChIKey: NTVICKHEGWDFCM-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}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethanol
• 别名: 2,2'-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}imino)diethanol

理论计算性质

JChem

• Acid pKa: 15.291418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9638299
• LogD (pH = 7.4): 2.7356806
• Log P: 3.6801755
• 摩尔折射率: 110.3936 cm^3
• 极化性: 43.916203 Å^3
• 极化表面积: 61.52 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: 2
• Log P: 3.79
• LOG S: -3.1
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 8