6-chloro-1,3-dimethyl-N-[methyl(oxo)phenyl-$l^{6}-sulfanylidene]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

• ChemBase编号: 82537
• 分子式: C16H15ClN4O2S
• 平均质量: 362.8339
• 单一同位素质量: 362.06042442
• SMILES: n1c(c(cc2c1n(nc2C)C)C(=O)N=S(=O)(c1ccccc1)C)Cl
• Canonical SMILES: O=C(c1cc2c(C)nn(c2nc1Cl)C)N=S(=O)(c1ccccc1)C
• InChI: InChI=1S/C16H15ClN4O2S/c1-10-12-9-13(14(17)18-15(12)21(2)19-10)16(22)20-24(3,23)11-7-5-4-6-8-11/h4-9H,1-3H3
• InChIKey: IYNPCGYFAQKVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-1,3-dimethyl-N-[methyl(oxo)phenyl-$l^{6}-sulfanylidene]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• IUPAC传统名: 6-chloro-1,3-dimethyl-N-[methyl(oxo)phenyl-$l^{6}-sulfanylidene]pyrazolo[3,4-b]pyridine-5-carboxamide
• 别名: N5-(1-Methyl-1-oxo-1-phenyl-lambda~6~-sulphanylidene)-6-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

登记号

• MDL号: MFCD00098330
• PubChem SID: 162069656
• PubChem CID: 2778712

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.768878
• LogD (pH = 7.4): 1.7690132
• Log P: 1.7690148
• 摩尔折射率: 105.6395 cm^3
• 极化性: 36.711258 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true