1-{2-[(3-cyano-2,4-difluorophenyl)carbamoyl]phenyl}triaz-2-yn-2-ium-1-ide

• ChemBase编号: 95643
• 分子式: C14H7F2N5O
• 平均质量: 299.2350864
• 单一同位素质量: 299.06186631
• SMILES: [N+](=[N-])=Nc1ccccc1C(=O)Nc1ccc(c(c1F)C#N)F
• Canonical SMILES: [N-]=[N+]=Nc1ccccc1C(=O)Nc1ccc(c(c1F)C#N)F
• InChI: InChI=1S/C14H7F2N5O/c15-10-5-6-12(13(16)9(10)7-17)19-14(22)8-3-1-2-4-11(8)20-21-18/h1-6H,(H,19,22)
• InChIKey: XJTVBHGYHOESKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-cyano-2,4-difluorophenyl)carbamoyl]phenyl}triaz-2-yn-2-ium-1-ide
• IUPAC传统名: 1-{2-[(3-cyano-2,4-difluorophenyl)carbamoyl]phenyl}triaz-2-yn-2-ium-1-ide
• 别名: N1-(3-cyano-2,4-difluorophenyl)-2-azidobenzamide

登记号

• MDL号: MFCD00211411
• PubChem SID: 162082292
• PubChem CID: 57359095

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 4.2401404
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0467234
• LogD (pH = 7.4): 4.98329
• Log P: 3.4755259
• 摩尔折射率: 98.1062 cm^3
• 极化性: 26.5061 Å^3
• 极化表面积: 90.27 Å^2
• 可自由旋转的化学键: 3