tert-butyl 5-bromo-6-fluoro-3-methyl-1H-indazole-1-carboxylate

• ChemBase编号: 799714
• 分子式: C13H14BrFN2O2
• 平均质量: 329.1648632
• 单一同位素质量: 328.02226792
• SMILES: c1(nn(c2cc(c(cc12)Br)F)C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(n1nc(c2c1cc(F)c(c2)Br)C)OC(C)(C)C
• InChI: InChI=1S/C13H14BrFN2O2/c1-7-8-5-9(14)10(15)6-11(8)17(16-7)12(18)19-13(2,3)4/h5-6H,1-4H3
• InChIKey: HWXUZPRTYBBNCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-bromo-6-fluoro-3-methyl-1H-indazole-1-carboxylate
• IUPAC传统名: tert-butyl 5-bromo-6-fluoro-3-methylindazole-1-carboxylate
• 别名: 5-Bromo-6-fluoro-3-methyl-indazole-1-carboxylic acid tert-butyl ester

登记号

• CAS号: 1187927-88-3

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3321922
• LogD (pH = 7.4): 3.3321924
• Log P: 3.3321924
• 摩尔折射率: 73.2033 cm^3
• 极化性: 28.898432 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true