methyl 6-(chloromethyl)-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase编号: 235126
• 分子式: C11H12ClN3O2
• 平均质量: 253.68488
• 单一同位素质量: 253.06180432
• SMILES: COC(=O)c1c(C)c2cnn(C)c2nc1CCl
• Canonical SMILES: COC(=O)c1c(CCl)nc2c(c1C)cnn2C
• InChI: InChI=1S/C11H12ClN3O2/c1-6-7-5-13-15(2)10(7)14-8(4-12)9(6)11(16)17-3/h5H,4H2,1-3H3
• InChIKey: BOJYFLKFZYBLRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(chloromethyl)-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC传统名: methyl 6-(chloromethyl)-1,4-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
• 别名: methyl 6-(chloromethyl)-1,4-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

登记号

• MDL号: MFCD21602401
• PubChem SID: 164291036
• PubChem CID: 71755442

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7553675
• LogD (pH = 7.4): 1.7553855
• Log P: 1.7553858
• 摩尔折射率: 75.496 cm^3
• 极化性: 24.748081 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.64

产品相关信息

• 纯度: 95%