N-methyl-7-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 661019
• 分子式: C13H15N7O3
• 平均质量: 317.3033
• 单一同位素质量: 317.12363738
• SMILES: n12c(=O)c(C(=O)N(Cc3nc(on3)C(C)C)C)c[nH]c1ncn2
• Canonical SMILES: CN(C(=O)c1c[nH]c2n(c1=O)ncn2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C13H15N7O3/c1-7(2)10-17-9(18-23-10)5-19(3)11(21)8-4-14-13-15-6-16-20(13)12(8)22/h4,6-7H,5H2,1-3H3,(H,14,15,16)
• InChIKey: LVOCNLDXPBLIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-7-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.943003
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0154026
• LogD (pH = 7.4): 1.0142297
• Log P: 1.0154287
• 摩尔折射率: 82.2924 cm^3
• 极化性: 29.092812 Å^3
• 极化表面积: 119.04 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: -1.0
• LOG S: -1.97
• 极化表面积: 122.28 Å^2
• 可自由旋转的化学键: 4