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

• ChemBase编号: 625121
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c2n(ccn2)CCCOc2cnccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nccn1CCCOc1cccnc1)C
• InChI: InChI=1S/C17H21N5O/c1-3-15-20-13(2)16(21-15)17-19-8-10-22(17)9-5-11-23-14-6-4-7-18-12-14/h4,6-8,10,12H,3,5,9,11H2,1-2H3,(H,20,21)
• InChIKey: RYERHJWAEGILFM-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]propoxy}pyridine
• IUPAC传统名: 3-{3-[2-(2-ethyl-5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propoxy}pyridine
• 别名: 2'-ethyl-5'-methyl-1-[3-(pyridin-3-yloxy)propyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.543137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5195898
• LogD (pH = 7.4): 1.3193707
• Log P: 1.3460609
• 摩尔折射率: 98.7632 cm^3
• 极化性: 34.40445 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.21
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7