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

• ChemBase编号: 862622
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(c2n(ccn2)CCCc2cnccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1CCCc1cccnc1)C
• InChI: InChI=1S/C17H21N5/c1-3-15-20-13(2)16(21-15)17-19-9-11-22(17)10-5-7-14-6-4-8-18-12-14/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3,(H,20,21)
• InChIKey: CPNVLKJRVDSYNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.543225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0623999
• LogD (pH = 7.4): 2.0685236
• Log P: 2.0997546
• 摩尔折射率: 97.3142 cm^3
• 极化性: 33.656948 Å^3
• 极化表面积: 59.39 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: 1.97
• LOG S: -1.74
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6