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

• ChemBase编号: 659721
• 分子式: C12H13N7O2
• 平均质量: 287.27732
• 单一同位素质量: 287.11307269
• SMILES: n12c(nc(cc1NCc1nc(on1)C(=O)N)CC)ccn2
• Canonical SMILES: CCc1cc(NCc2noc(n2)C(=O)N)n2c(n1)ccn2
• InChI: InChI=1S/C12H13N7O2/c1-2-7-5-10(19-9(16-7)3-4-15-19)14-6-8-17-12(11(13)20)21-18-8/h3-5,14H,2,6H2,1H3,(H2,13,20)
• InChIKey: BLGHTCPTGPVWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(5-ethylpyrazolo[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): 0.3146967
• LogD (pH = 7.4): 0.31469312
• Log P: 0.31474465
• 摩尔折射率: 85.7341 cm^3
• 极化性: 26.67603 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