5-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 584666
• 分子式: C11H13N7O2S
• 平均质量: 307.33162
• 单一同位素质量: 307.08514369
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H13N7O2S/c1-5-7-9(18(3)16-5)15-11(21-7)13-4-6-14-8(17-20-6)10(19)12-2/h4H2,1-3H3,(H,12,19)(H,13,15)
• InChIKey: DWYWTVKIRLKSMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.131006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33919623
• LogD (pH = 7.4): 0.33968294
• Log P: 0.3396969
• 摩尔折射率: 88.6845 cm^3
• 极化性: 27.872065 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.01
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 4