4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-2,6-dimethylphenol

• ChemBase编号: 483353
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(c2cc(c(c(c2)C)O)C)n(ccn1)CCn1cncc1
• Canonical SMILES: Oc1c(C)cc(cc1C)c1nccn1CCn1cncc1
• InChI: InChI=1S/C16H18N4O/c1-12-9-14(10-13(2)15(12)21)16-18-4-6-20(16)8-7-19-5-3-17-11-19/h3-6,9-11,21H,7-8H2,1-2H3
• InChIKey: LPWREXJJLXBJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-2,6-dimethylphenol
• IUPAC传统名: 4-{1-[2-(imidazol-1-yl)ethyl]imidazol-2-yl}-2,6-dimethylphenol
• 别名: 4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.359611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5757767
• LogD (pH = 7.4): 2.6415153
• Log P: 2.7334266
• 摩尔折射率: 93.0149 cm^3
• 极化性: 31.468225 Å^3
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.34
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 4