ethyl 4-(3,5-dichlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase编号: 82488
• 分子式: C17H15Cl2N3O3
• 平均质量: 380.2253
• 单一同位素质量: 379.04904672
• SMILES: n1c(c2c(ncc(c2Oc2cc(cc(c2)Cl)Cl)C(=O)OCC)n1C)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Oc1cc(Cl)cc(c1)Cl)c(C)nn2C
• InChI: InChI=1S/C17H15Cl2N3O3/c1-4-24-17(23)13-8-20-16-14(9(2)21-22(16)3)15(13)25-12-6-10(18)5-11(19)7-12/h5-8H,4H2,1-3H3
• InChIKey: UQDOPEKUDWZNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3,5-dichlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC传统名: ethyl 4-(3,5-dichlorophenoxy)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
• 别名: ethyl 4-(3,5-dichlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

登记号

• CAS号: 174842-36-5
• MDL号: MFCD00067966
• PubChem SID: 162069607
• PubChem CID: 2778642

理论计算性质

• Log P: 3.769805
• 摩尔折射率: 106.3006 cm^3
• 极化性: 37.019897 Å^3
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7696981
• LogD (pH = 7.4): 3.7698038