2-methyl-6-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 544402
• 分子式: C13H13N7O2
• 平均质量: 299.28802
• 单一同位素质量: 299.11307269
• SMILES: n12c(=O)n(nc1CCC(c1nc(no1)c1nnccc1)C2)C
• Canonical SMILES: Cn1nc2n(c1=O)CC(CC2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H13N7O2/c1-19-13(21)20-7-8(4-5-10(20)17-19)12-15-11(18-22-12)9-3-2-6-14-16-9/h2-3,6,8H,4-5,7H2,1H3
• InChIKey: ZCKQVSNJNIQXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 2-methyl-6-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 2-methyl-6-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1795484
• LogD (pH = 7.4): 1.17955
• Log P: 1.17955
• 摩尔折射率: 87.7578 cm^3
• 极化性: 28.565157 Å^3
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.9
• LOG S: -1.07
• 极化表面积: 104.52 Å^2
• 可自由旋转的化学键: 2