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

• ChemBase编号: 406233
• 分子式: C11H10N6O
• 平均质量: 242.2367
• 单一同位素质量: 242.09160897
• SMILES: n1c(noc1CCn1cnnc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)CCn1cnnc1
• InChI: InChI=1S/C11H10N6O/c1-2-9(6-12-4-1)11-15-10(18-16-11)3-5-17-7-13-14-8-17/h1-2,4,6-8H,3,5H2
• InChIKey: YEYAHNJRRQQYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[2-(1,2,4-triazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 3-{5-[2-(4H-1,2,4-triazol-4-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): -0.069611005
• LogD (pH = 7.4): -0.06360695
• Log P: -0.063529804
• 摩尔折射率: 76.635 cm^3
• 极化性: 23.917015 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: -1.32
• LOG S: -1.15
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4