N-(2-bromoethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 803984
• 分子式: C7H7BrF3N3O
• 平均质量: 286.0491896
• 单一同位素质量: 284.97245852
• SMILES: [nH]1nc(cc1C(=O)NCCBr)C(F)(F)F
• Canonical SMILES: BrCCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H7BrF3N3O/c8-1-2-12-6(15)4-3-5(14-13-4)7(9,10)11/h3H,1-2H2,(H,12,15)(H,13,14)
• InChIKey: JAZZVWMYKDJTSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-bromoethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-bromoethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-BROMOETHYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE

理论计算性质

• Acid pKa: 8.368659
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3848581
• LogD (pH = 7.4): 1.3422338
• Log P: 1.3854312
• 摩尔折射率: 51.5265 cm^3
• 极化性: 18.302477 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%