1-methyl-5-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 309121
• 分子式: C9H10N2O3
• 平均质量: 194.1873
• 单一同位素质量: 194.06914219
• SMILES: c1(c2c(n(n1)C)CCC(=O)C2)C(=O)O
• Canonical SMILES: O=C1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C9H10N2O3/c1-11-7-3-2-5(12)4-6(7)8(10-11)9(13)14/h2-4H2,1H3,(H,13,14)
• InChIKey: BMCJAUHTKKJQCP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1215295-93-4
• MDL号: MFCD14702877

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8518078
• LogD (pH = 7.4): -2.9737496
• Log P: 0.48166925
• 摩尔折射率: 60.0007 cm^3
• 极化性: 18.055487 Å^3
• 极化表面积: 72.19 Å^2