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

• ChemBase编号: 572046
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1(nc(nc1CC)CC)Cc1nc(no1)c1ncccc1
• Canonical SMILES: CCc1nc(nn1Cc1onc(n1)c1ccccn1)CC
• InChI: InChI=1S/C14H16N6O/c1-3-11-16-12(4-2)20(18-11)9-13-17-14(19-21-13)10-7-5-6-8-15-10/h5-8H,3-4,9H2,1-2H3
• InChIKey: GOTSTGIZCHRGKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(diethyl-1H-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[(diethyl-1,2,4-triazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-{5-[(3,5-diethyl-1H-1,2,4-triazol-1-yl)methyl]-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): 2.9168763
• LogD (pH = 7.4): 2.9173882
• Log P: 2.9173949
• 摩尔折射率: 99.8923 cm^3
• 极化性: 29.338146 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.49
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5