ethyl 4-amino-1,3-dimethyl-1H-indazole-5-carboxylate

• ChemBase编号: 810640
• 分子式: C12H15N3O2
• 平均质量: 233.2664
• 单一同位素质量: 233.11642674
• SMILES: c1(nn(c2ccc(c(c12)N)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)c1ccc2c(c1N)c(C)nn2C
• InChI: InChI=1S/C12H15N3O2/c1-4-17-12(16)8-5-6-9-10(11(8)13)7(2)14-15(9)3/h5-6H,4,13H2,1-3H3
• InChIKey: IUBNWUYXOSHHND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-amino-1,3-dimethyl-1H-indazole-5-carboxylate
• IUPAC传统名: ethyl 4-amino-1,3-dimethylindazole-5-carboxylate
• 别名: ETHYL-1,3-DIMETHYL-4-AMINO-1H-INDAZOLE-5-CARBOXYLATE

理论计算性质

• Acid pKa: 16.592007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7321869
• LogD (pH = 7.4): 1.7327063
• Log P: 1.7327129
• 摩尔折射率: 77.3549 cm^3
• 极化性: 25.558043 Å^3
• 极化表面积: 70.14 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%