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

• ChemBase编号: 307564
• 分子式: C9H12N2O2
• 平均质量: 180.20378
• 单一同位素质量: 180.08987763
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C9H12N2O2/c1-11-7-5-3-2-4-6(7)8(10-11)9(12)13/h2-5H2,1H3,(H,12,13)
• InChIKey: GRVDRWFCDKSVJP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 32286-99-0
• MDL号: MFCD09901219

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66075724
• LogD (pH = 7.4): -1.7925178
• Log P: 1.660887
• 摩尔折射率: 59.3593 cm^3
• 极化性: 17.770123 Å^3
• 极化表面积: 55.12 Å^2