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

• ChemBase编号: 6848
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: c12c(ncc(c1Oc1ccc(cc1)F)C(=O)OCC)n(nc2C)C
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Oc1ccc(cc1)F)c(C)nn2C
• InChI: InChI=1S/C17H16FN3O3/c1-4-23-17(22)13-9-19-16-14(10(2)20-21(16)3)15(13)24-12-7-5-11(18)6-8-12/h5-9H,4H2,1-3H3
• InChIKey: FOQKYRVPJNXAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-fluorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC传统名: ethyl 4-(4-fluorophenoxy)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
• 别名: ethyl 4-(4-fluorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate; Ethyl 1,3-dimethyl-4-(4-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate; Ethyl 1,3-dimethyl-4-(4-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate 97%

登记号

• CAS号: 174842-35-4
• MDL号: MFCD00067965
• PubChem SID: 160970155
• PubChem CID: 2737175

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7043107
• LogD (pH = 7.4): 2.7044163
• Log P: 2.7044177
• 摩尔折射率: 96.9074 cm^3
• 极化性: 32.905727 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

分子性质

理化性质

• 熔点: 110-111.5°C

安全信息

• 保存注意事项: Irritant
• TSCA收录: false

产品相关信息

• 纯度: 97%