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

• ChemBase编号: 347895
• 分子式: C13H15N7O2
• 平均质量: 301.3039
• 单一同位素质量: 301.12872276
• SMILES: n12c(nc(cc1NCc1nc(on1)C(=O)N)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCc2noc(n2)C(=O)N)n2c(n1)ccn2)C
• InChI: InChI=1S/C13H15N7O2/c1-7(2)8-5-11(20-10(17-8)3-4-16-20)15-6-9-18-13(12(14)21)22-19-9/h3-5,7,15H,6H2,1-2H3,(H2,14,21)
• InChIKey: GLJDXFRDYUCWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(5-isopropylpyrazolo[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): 0.8513598
• LogD (pH = 7.4): 0.85135466
• Log P: 0.85140616
• 摩尔折射率: 90.3086 cm^3
• 极化性: 28.496365 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: 0.36
• LOG S: -1.71
• 极化表面积: 124.23 Å^2
• 可自由旋转的化学键: 5