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

• ChemBase编号: 686853
• 分子式: C16H13N7O2
• 平均质量: 335.32012
• 单一同位素质量: 335.11307269
• SMILES: n12c(nc(cc1NCc1nc(on1)C(=O)N)c1ccccc1)ccn2
• Canonical SMILES: NC(=O)c1onc(n1)CNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C16H13N7O2/c17-15(24)16-21-12(22-25-16)9-18-14-8-11(10-4-2-1-3-5-10)20-13-6-7-19-23(13)14/h1-8,18H,9H2,(H2,17,24)
• InChIKey: SMHZOGBXKHENCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[(5-phenylpyrazolo[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): 1.5090749
• LogD (pH = 7.4): 1.5090629
• Log P: 1.5091144
• 摩尔折射率: 101.2799 cm^3
• 极化性: 33.889324 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: 0.84
• LOG S: -2.36
• 极化表面积: 124.23 Å^2
• 可自由旋转的化学键: 5