ethyl 5-methyl-1H-indazole-3-carboxylate

• ChemBase编号: 799715
• 分子式: C11H12N2O2
• 平均质量: 204.22518
• 单一同位素质量: 204.08987763
• SMILES: c1(n[nH]c2ccc(cc12)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C11H12N2O2/c1-3-15-11(14)10-8-6-7(2)4-5-9(8)12-13-10/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: ANFMPWOIOOOXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-1H-indazole-3-carboxylate
• IUPAC传统名: ethyl 5-methyl-1H-indazole-3-carboxylate
• 别名: Ethyl 5-methyl-1H-indazole-3-carboxylate; 5-METHYL-1H-INDAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 1908/1/6

理论计算性质

• Acid pKa: 9.651852
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3558345
• LogD (pH = 7.4): 2.3534987
• Log P: 2.3558643
• 摩尔折射率: 57.5162 cm^3
• 极化性: 22.680443 Å^3
• 极化表面积: 54.98 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: 98%