tert-butyl 3-(bromomethyl)-7-fluoro-1H-indazole-1-carboxylate

• ChemBase编号: 803552
• 分子式: C13H14BrFN2O2
• 平均质量: 329.1648632
• 单一同位素质量: 328.02226792
• SMILES: c1(nn(c2c(cccc12)F)C(=O)OC(C)(C)C)CBr
• Canonical SMILES: BrCc1nn(c2c1cccc2F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14BrFN2O2/c1-13(2,3)19-12(18)17-11-8(10(7-14)16-17)5-4-6-9(11)15/h4-6H,7H2,1-3H3
• InChIKey: RCQSUPORPBLWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(bromomethyl)-7-fluoro-1H-indazole-1-carboxylate
• IUPAC传统名: tert-butyl 3-(bromomethyl)-7-fluoroindazole-1-carboxylate
• 别名: TERT-BUTYL 3-(BROMOMETHYL)-7-FLUORO-1H-INDAZOLE-1-CARBOXYLATE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2862787
• LogD (pH = 7.4): 3.2862787
• Log P: 3.2862787
• 摩尔折射率: 73.3172 cm^3
• 极化性: 28.879862 Å^3
• 极化表面积: 44.12 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%