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

• ChemBase编号: 95687
• 分子式: C11H6F2N4OS
• 平均质量: 280.2533464
• 单一同位素质量: 280.02303827
• SMILES: [N+](=[N-])=Nc1c(C(=O)Nc2ccc(cc2F)F)scc1
• Canonical SMILES: [N-]=[N+]=Nc1ccsc1C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C11H6F2N4OS/c12-6-1-2-8(7(13)5-6)15-11(18)10-9(16-17-14)3-4-19-10/h1-5H,(H,15,18)
• InChIKey: DTVPGEHATXPGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,4-difluorophenyl)carbamoyl]thiophen-3-yl}triaz-2-yn-2-ium-1-ide
• IUPAC传统名: 1-{2-[(2,4-difluorophenyl)carbamoyl]thiophen-3-yl}triaz-2-yn-2-ium-1-ide
• 别名: N2-(2,4-difluorophenyl)-3-azidothiophene-2-carboxamide

登记号

• MDL号: MFCD00211428
• PubChem SID: 162082336
• PubChem CID: 57359099

理论计算性质

• Acid pKa: 4.0854144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0581
• LogD (pH = 7.4): 4.8348536
• Log P: 3.483126
• 摩尔折射率: 89.2745 cm^3
• 极化性: 23.467981 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true