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

• ChemBase编号: 716003
• 分子式: C11H11N7O
• 平均质量: 257.25134
• 单一同位素质量: 257.10250801
• SMILES: c1(nc(on1)CCc1nc([nH]n1)C)c1nnccc1
• Canonical SMILES: Cc1[nH]nc(n1)CCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C11H11N7O/c1-7-13-9(17-15-7)4-5-10-14-11(18-19-10)8-3-2-6-12-16-8/h2-3,6H,4-5H2,1H3,(H,13,15,17)
• InChIKey: QQNRGGRXOBSBOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.816566
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7181846
• LogD (pH = 7.4): 0.7191294
• Log P: 0.7193052
• 摩尔折射率: 80.0945 cm^3
• 极化性: 24.833574 Å^3
• 极化表面积: 106.27 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: 7
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.25
• 极化表面积: 106.27 Å^2
• 可自由旋转的化学键: 4