N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 708731
• 分子式: C13H13N7O2
• 平均质量: 299.28802
• 单一同位素质量: 299.11307269
• SMILES: n1c(nn2c1nccc2)C(=O)NCc1nc(on1)C1CCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C13H13N7O2/c21-11(10-17-13-14-5-2-6-20(13)18-10)15-7-9-16-12(22-19-9)8-3-1-4-8/h2,5-6,8H,1,3-4,7H2,(H,15,21)
• InChIKey: ZCYRLADHLISZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.421272
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4667249
• LogD (pH = 7.4): 1.4667212
• Log P: 1.466725
• 摩尔折射率: 88.4212 cm^3
• 极化性: 27.639315 Å^3
• 极化表面积: 111.1 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: -0.37
• LOG S: -2.38
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 4