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

• ChemBase编号: 432169
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)CCO
• InChI: InChI=1S/C22H27N3O2/c1-17-6-8-21(9-7-17)25-16-20(15-24(10-12-26)11-13-27)22(23-25)19-5-3-4-18(2)14-19/h3-9,14,16,26-27H,10-13,15H2,1-2H3
• InChIKey: CREHLZBNHSVGRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amino]ethan-1-ol
• IUPAC传统名: 2-[(2-hydroxyethyl)({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amino]ethanol
• 别名: 2,2'-({[3-(3-methylphenyl)-1-(4-methylphenyl)-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): 0.96365035
• LogD (pH = 7.4): 2.7354906
• Log P: 3.6801755
• 摩尔折射率: 110.3936 cm^3
• 极化性: 43.91506 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: -3.88
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 8