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

• ChemBase编号: 667560
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(onc1c1ccncc1)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: CC(c1nccn1C(c1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C15H17N5O/c1-10(2)14-17-8-9-20(14)11(3)15-18-13(19-21-15)12-4-6-16-7-5-12/h4-11H,1-3H3
• InChIKey: KTXOXCKREFHLKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.777917
• LogD (pH = 7.4): 2.6682885
• Log P: 2.8052268
• 摩尔折射率: 89.8554 cm^3
• 极化性: 30.278429 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.01
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4