1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 464474
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(c2n(ccn2)CCCn2c(ncc2)CC)c(nc[nH]1)C
• Canonical SMILES: CCc1nccn1CCCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C15H20N6/c1-3-13-16-5-9-20(13)7-4-8-21-10-6-17-15(21)14-12(2)18-11-19-14/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,19)
• InChIKey: RXRLKTWGUCOZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 1-[3-(2-ethylimidazol-1-yl)propyl]-2-(5-methyl-3H-imidazol-4-yl)imidazole
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.192021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7402007
• LogD (pH = 7.4): 0.61440974
• Log P: 0.8266106
• 摩尔折射率: 92.3084 cm^3
• 极化性: 31.3605 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.33
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6