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

• ChemBase编号: 556668
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(c2n(ccn2)CCCn2cncc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1CCCn1cncc1)C
• InChI: InChI=1S/C15H20N6/c1-3-13-18-12(2)14(19-13)15-17-6-10-21(15)8-4-7-20-9-5-16-11-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,19)
• InChIKey: ZEVLYOFNDOCDCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.543169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46288955
• LogD (pH = 7.4): 0.7322342
• Log P: 0.8266106
• 摩尔折射率: 92.3084 cm^3
• 极化性: 31.358673 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: 0.94
• LOG S: -2.08
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6