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

• ChemBase编号: 389716
• 分子式: C10H11N7O2S
• 平均质量: 293.30504
• 单一同位素质量: 293.06949363
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(on1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C10H11N7O2S/c1-4-6-8(17(2)15-4)14-10(20-6)12-3-5-13-9(7(11)18)19-16-5/h3H2,1-2H3,(H2,11,18)(H,12,14)
• InChIKey: CFODWCBJSGXGJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.126473
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10360581
• LogD (pH = 7.4): 0.10404982
• Log P: 0.104110055
• 摩尔折射率: 83.7878 cm^3
• 极化性: 26.058838 Å^3
• 极化表面积: 124.75 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: -0.04
• LOG S: -2.62
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 4