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

• ChemBase编号: 638508
• 分子式: C12H13N7O2
• 平均质量: 287.27732
• 单一同位素质量: 287.11307269
• SMILES: n12c(nc(cc1NCc1nc(no1)C(=O)N)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2onc(n2)C(=O)N)n2c(n1)ccn2
• InChI: InChI=1S/C12H13N7O2/c1-2-7-5-9(19-8(16-7)3-4-15-19)14-6-10-17-12(11(13)20)18-21-10/h3-5,14H,2,6H2,1H3,(H2,13,20)
• InChIKey: AXHNKFQQERJFMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.31469733
• LogD (pH = 7.4): 0.3147394
• Log P: 0.31474465
• 摩尔折射率: 85.7341 cm^3
• 极化性: 26.675781 Å^3
• 极化表面积: 124.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.62
• 极化表面积: 124.23 Å^2
• 可自由旋转的化学键: 5