ethyl 1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate

• ChemBase编号: 287714
• 分子式: C11H14N2O3
• 平均质量: 222.24046
• 单一同位素质量: 222.10044232
• SMILES: O=C(c1nn(C)c2c1CCCC2=O)OCC
• Canonical SMILES: Cn1nc(c2c1C(=O)CCC2)C(=O)OCC
• InChI: InChI=1S/C11H14N2O3/c1-3-16-11(15)9-7-5-4-6-8(14)10(7)13(2)12-9/h3-6H2,1-2H3
• InChIKey: CYKSYDSDCBBLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
• IUPAC传统名: ethyl 1-methyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate
• 别名: Ethyl 1-methyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate

登记号

• CAS号: 802541-13-5
• PubChem SID: 180673245
• PubChem CID: 44236352

理论计算性质

• Acid pKa: 16.299648
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1751211
• LogD (pH = 7.4): 1.1751211
• Log P: 1.1751211
• 摩尔折射率: 69.5095 cm^3
• 极化性: 21.931824 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%