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

• ChemBase编号: 431251
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n12c(nc(cc1NCc1nc(no1)C(=O)NC)c1ccccc1)cc(n2)C
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C18H17N7O2/c1-11-8-15-21-13(12-6-4-3-5-7-12)9-14(25(15)23-11)20-10-16-22-17(24-27-16)18(26)19-2/h3-9,20H,10H2,1-2H3,(H,19,26)
• InChIKey: WCGMKUXFZYRIEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.635853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9451069
• LogD (pH = 7.4): 1.9454226
• Log P: 1.9454291
• 摩尔折射率: 110.7681 cm^3
• 极化性: 37.4823 Å^3
• 极化表面积: 110.24 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: 1.64
• LOG S: -3.25
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 5