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

• ChemBase编号: 449226
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(noc1CC)CCn1c(ncc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCc1noc(n1)CC
• InChI: InChI=1S/C16H19N5O/c1-3-12-5-6-13(18-11-12)16-17-8-10-21(16)9-7-14-19-15(4-2)22-20-14/h5-6,8,10-11H,3-4,7,9H2,1-2H3
• InChIKey: UGACOSVJVNKXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]imidazol-2-yl}pyridine
• 别名: 5-ethyl-2-{1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2397661
• LogD (pH = 7.4): 3.2419806
• Log P: 3.242009
• 摩尔折射率: 94.6308 cm^3
• 极化性: 31.953735 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.91
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6