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

• ChemBase编号: 513550
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: n1c(onc1c1cnccc1)C(n1c(ncc1)c1ccncc1)C
• Canonical SMILES: CC(n1ccnc1c1ccncc1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H14N6O/c1-12(17-21-15(22-24-17)14-3-2-6-19-11-14)23-10-9-20-16(23)13-4-7-18-8-5-13/h2-12H,1H3
• InChIKey: AVBNPSHRTJFBAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6732746
• LogD (pH = 7.4): 2.2132113
• Log P: 2.2291677
• 摩尔折射率: 109.158 cm^3
• 极化性: 34.198032 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.99
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4