tert-butyl 3-formyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase编号: 37872
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: C1CN(Cc2c1n(nc2C=O)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1nn(c2c1CN(CC2)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-6-5-11-9(7-16)10(8-17)14-15(11)4/h8H,5-7H2,1-4H3
• InChIKey: FGTCVMFRVPGFFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-formyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC传统名: tert-butyl 3-formyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• 别名: tert-Butyl 3-formyl-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate

登记号

• MDL号: MFCD12028384
• PubChem SID: 161001179
• PubChem CID: 25220753

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3608803
• LogD (pH = 7.4): 1.3608813
• Log P: 1.3608813
• 摩尔折射率: 82.7008 cm^3
• 极化性: 26.758738 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false