3-[6-(chloromethyl)-3-methyl-4-oxo-1H,4H,7H-pyrazolo[3,4-b]pyridin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 237400
• 分子式: C12H14ClN3O3S
• 平均质量: 315.77586
• 单一同位素质量: 315.04444
• SMILES: c12n(nc(c1c(=O)cc([nH]2)CCl)C)C1CS(=O)(=O)CC1
• Canonical SMILES: ClCc1cc(=O)c2c([nH]1)n(nc2C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H14ClN3O3S/c1-7-11-10(17)4-8(5-13)14-12(11)16(15-7)9-2-3-20(18,19)6-9/h4,9H,2-3,5-6H2,1H3,(H,14,17)
• InChIKey: UMOZSRKMKGHSAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(chloromethyl)-3-methyl-4-oxo-1H,4H,7H-pyrazolo[3,4-b]pyridin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[6-(chloromethyl)-3-methyl-4-oxo-7H-pyrazolo[3,4-b]pyridin-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 6-(chloromethyl)-1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-one

登记号

• MDL号: MFCD06655078
• PubChem SID: 164293310
• PubChem CID: 5015979

理论计算性质

• Acid pKa: 8.380368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.112255424
• LogD (pH = 7.4): -0.15266709
• Log P: -0.1117106
• 摩尔折射率: 88.7317 cm^3
• 极化性: 29.279995 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -2.176

产品相关信息

• 纯度: 95%