3-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 825402
• 分子式: C13H15N7O2
• 平均质量: 301.3039
• 单一同位素质量: 301.12872276
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(on1)C(=O)N)C
• Canonical SMILES: Cc1cc(NCc2noc(n2)C(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C13H15N7O2/c1-6-4-10(20-12(16-6)7(2)8(3)18-20)15-5-9-17-13(11(14)21)22-19-9/h4,15H,5H2,1-3H3,(H2,14,21)
• InChIKey: HNCIFLYHQRTXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.14299
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.36598375
• LogD (pH = 7.4): 0.36625445
• Log P: 0.3663095
• 摩尔折射率: 90.7399 cm^3
• 极化性: 28.347113 Å^3
• 极化表面积: 124.23 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.75
• 极化表面积: 124.23 Å^2
• 可自由旋转的化学键: 4