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

• ChemBase编号: 343298
• 分子式: C11H11N7O2
• 平均质量: 273.25074
• 单一同位素质量: 273.09742263
• SMILES: n12c(nc(cc1NCc1nc(on1)C(=O)N)C)ccn2
• Canonical SMILES: Cc1cc(NCc2noc(n2)C(=O)N)n2c(n1)ccn2
• InChI: InChI=1S/C11H11N7O2/c1-6-4-9(18-8(15-6)2-3-14-18)13-5-7-16-11(10(12)19)20-17-7/h2-4,13H,5H2,1H3,(H2,12,19)
• InChIKey: IXEUNQIHLNZRFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.33427528
• LogD (pH = 7.4): -0.33427683
• Log P: -0.33422527
• 摩尔折射率: 81.1072 cm^3
• 极化性: 24.858646 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
• Acid pKa: 11.14299
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: -0.52
• LOG S: -2.06
• 极化表面积: 124.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2