ethyl 4-amino-3-ethyl-1-phenyl-1H-indazole-5-carboxylate

• ChemBase编号: 810639
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(nn(c2ccc(c(c12)N)C(=O)OCC)c1ccccc1)CC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1N)c(CC)nn2c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-3-14-16-15(21(20-14)12-8-6-5-7-9-12)11-10-13(17(16)19)18(22)23-4-2/h5-11H,3-4,19H2,1-2H3
• InChIKey: PAURXGIHUYIRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-amino-3-ethyl-1-phenyl-1H-indazole-5-carboxylate
• IUPAC传统名: ethyl 4-amino-3-ethyl-1-phenylindazole-5-carboxylate
• 别名: ETHYL-1-PHENYL-3-ETHYL-4-AMINO-1H-INDAZOLE-5-CARBOXYLATE

理论计算性质

• Acid pKa: 16.52139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.091045
• LogD (pH = 7.4): 4.091205
• Log P: 4.091207
• 摩尔折射率: 91.4401 cm^3
• 极化性: 35.938847 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%