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

• ChemBase编号: 375963
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(CCO)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)CCO
• InChI: InChI=1S/C21H31N3O2/c1-23-15-20(16-24(11-13-25)12-14-26)21(22-23)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,15,17,25-26H,2-6,11-14,16H2,1H3
• InChIKey: JDOJZJKTQVBQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}(2-hydroxyethyl)amino)ethanol
• 别名: 2,2'-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}imino)diethanol

理论计算性质

JChem

• Acid pKa: 15.291416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35753053
• LogD (pH = 7.4): 2.1266901
• Log P: 3.1103635
• 摩尔折射率: 117.0445 cm^3
• 极化性: 42.076057 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: 3.48
• LOG S: -3.36
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 8