1-[2-(1H-imidazol-2-yl)ethyl]-2-(2,4,5-trimethoxyphenyl)-1H-imidazole

• ChemBase编号: 366039
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c2n(ccn2)CCc2ncc[nH]2)c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1c1nccn1CCc1ncc[nH]1)OC
• InChI: InChI=1S/C17H20N4O3/c1-22-13-11-15(24-3)14(23-2)10-12(13)17-20-7-9-21(17)8-4-16-18-5-6-19-16/h5-7,9-11H,4,8H2,1-3H3,(H,18,19)
• InChIKey: BASOQGHIJXKASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-2-yl)ethyl]-2-(2,4,5-trimethoxyphenyl)-1H-imidazole
• IUPAC传统名: 1-[2-(1H-imidazol-2-yl)ethyl]-2-(2,4,5-trimethoxyphenyl)imidazole
• 别名: 1-[2-(1H-imidazol-2-yl)ethyl]-2-(2,4,5-trimethoxyphenyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 13.644245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11629975
• LogD (pH = 7.4): 1.331874
• Log P: 1.5463907
• 摩尔折射率: 99.9945 cm^3
• 极化性: 34.90344 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.55
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 7