4-chloro-N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

• ChemBase编号: 95880
• 分子式: C15H11Cl2FN4O
• 平均质量: 353.1784432
• 单一同位素质量: 352.02939457
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)Nc2ccc(c(c2)Cl)F)n1C)C
• Canonical SMILES: O=C(c1cnc2c(c1Cl)c(C)nn2C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H11Cl2FN4O/c1-7-12-13(17)9(6-19-14(12)22(2)21-7)15(23)20-8-3-4-11(18)10(16)5-8/h3-6H,1-2H3,(H,20,23)
• InChIKey: FLDRIALHCCETOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(3-chloro-4-fluorophenyl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• IUPAC传统名: 4-chloro-N-(3-chloro-4-fluorophenyl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
• 别名: N5-(3-chloro-4-fluorophenyl)-4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

登记号

• MDL号: MFCD00123142
• PubChem SID: 162082529
• PubChem CID: 2780573

理论计算性质

• Acid pKa: 10.41792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1436932
• LogD (pH = 7.4): 3.1434224
• Log P: 3.1438196
• 摩尔折射率: 99.0358 cm^3
• 极化性: 32.799026 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true