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

• ChemBase编号: 770964
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n12c(=O)n(nc1CCC(c1nc(n[nH]1)C1CCOCC1)C2)C
• Canonical SMILES: Cn1nc2n(c1=O)CC(CC2)c1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C14H20N6O2/c1-19-14(21)20-8-10(2-3-11(20)18-19)13-15-12(16-17-13)9-4-6-22-7-5-9/h9-10H,2-8H2,1H3,(H,15,16,17)
• InChIKey: LZKVLQWQXXZTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(oxan-4-yl)-1H-1,2,4-triazol-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-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 2-methyl-6-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-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

• Acid pKa: 8.37787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4660405
• LogD (pH = 7.4): 1.4244994
• Log P: 1.466669
• 摩尔折射率: 80.6328 cm^3
• 极化性: 29.94664 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 1
• Log P: -2.45
• LOG S: -0.64
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 2