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

• ChemBase编号: 420944
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1c(noc1CC)CCn1c(ncc1)c1ccncc1
• Canonical SMILES: CCc1onc(n1)CCn1ccnc1c1ccncc1
• InChI: InChI=1S/C14H15N5O/c1-2-13-17-12(18-20-13)5-9-19-10-8-16-14(19)11-3-6-15-7-4-11/h3-4,6-8,10H,2,5,9H2,1H3
• InChIKey: RNDPGZGMZLEULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 4-{1-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]imidazol-2-yl}pyridine
• 别名: 4-{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): 1.3354998
• LogD (pH = 7.4): 1.9157715
• Log P: 1.9348497
• 摩尔折射率: 85.3606 cm^3
• 极化性: 28.346087 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.7
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5