1-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazole

• ChemBase编号: 475023
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c2c(c(c(cc2)OC)C)C)n(ccn1)CCc1nc[nH]c1
• Canonical SMILES: COc1ccc(c(c1C)C)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O/c1-12-13(2)16(22-3)5-4-15(12)17-19-7-9-21(17)8-6-14-10-18-11-20-14/h4-5,7,9-11H,6,8H2,1-3H3,(H,18,20)
• InChIKey: PJHKWANCEGUGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazole
• IUPAC传统名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methoxy-2,3-dimethylphenyl)imidazole
• 别名: 1-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methoxy-2,3-dimethylphenyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.434587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4182129
• LogD (pH = 7.4): 2.8013358
• Log P: 2.8968813
• 摩尔折射率: 97.3013 cm^3
• 极化性: 33.387234 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.41
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5