1-(4-chloro-3-nitrophenyl)-2-[5-(3-chloro-4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one

• ChemBase编号: 85358
• 分子式: C16H11Cl2N5O3
• 平均质量: 392.19624
• 单一同位素质量: 391.0238946
• SMILES: n1(nc(c2ccc(c(c2)Cl)C)nn1)CC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Cn1nnc(n1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C16H11Cl2N5O3/c1-9-2-3-11(6-13(9)18)16-19-21-22(20-16)8-15(24)10-4-5-12(17)14(7-10)23(25)26/h2-7H,8H2,1H3
• InChIKey: SXQDWVBTHSOGFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-nitrophenyl)-2-[5-(3-chloro-4-methylphenyl)-2H-1,2,3,4-tetrazol-2-yl]ethan-1-one
• IUPAC传统名: 1-(4-chloro-3-nitrophenyl)-2-[5-(3-chloro-4-methylphenyl)-1,2,3,4-tetrazol-2-yl]ethanone
• 别名: 2-[5-(3-chloro-4-methylphenyl)-2H-1,2,3,4-tetraazol-2-yl]-1-(4-chloro-3-nitrophenyl)ethan-1-one

登记号

• MDL号: MFCD00125504
• PubChem SID: 162072474
• PubChem CID: 4051086

理论计算性质

• Acid pKa: 13.809735
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.9279146
• LogD (pH = 7.4): 4.927914
• Log P: 4.9279146
• 摩尔折射率: 120.5134 cm^3
• 极化性: 36.519623 Å^3
• 极化表面积: 106.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true