3-(3-methyl-5-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl}-1H-1,2,4-triazol-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 727505
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)c1c2c(n(nc2C)C)nc(c1)C
• Canonical SMILES: Cc1nc2n(C)nc(c2c(c1)c1nc(nn1C1CCS(=O)(=O)C1)C)C
• InChI: InChI=1S/C16H20N6O2S/c1-9-7-13(14-10(2)19-21(4)16(14)17-9)15-18-11(3)20-22(15)12-5-6-25(23,24)8-12/h7,12H,5-6,8H2,1-4H3
• InChIKey: NATIWHKESKPPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-5-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl}-1H-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(3-methyl-5-{1,3,6-trimethylpyrazolo[3,4-b]pyridin-4-yl}-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.041947134
• LogD (pH = 7.4): 0.04212941
• Log P: 0.042131733
• 摩尔折射率: 126.6223 cm^3
• 极化性: 37.171185 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.33
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 2