ethyl 2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetate

• ChemBase编号: 82541
• 分子式: C9H10Cl2N6O2
• 平均质量: 305.1207
• 单一同位素质量: 304.02422895
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1nn(CC(=O)OCC)nn1
• Canonical SMILES: CCOC(=O)Cn1nnc(n1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C9H10Cl2N6O2/c1-2-19-7(18)4-17-14-6(13-15-17)3-16-5-12-8(10)9(16)11/h5H,2-4H2,1H3
• InChIKey: GFQBUXJLDRWXKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2H-1,2,3,4-tetrazol-2-yl}acetate
• IUPAC传统名: ethyl 2-{5-[(4,5-dichloroimidazol-1-yl)methyl]-1,2,3,4-tetrazol-2-yl}acetate
• 别名: ethyl 2-{5-[(4,5-dichloro-1H-1-imidazolyl)methyl]-2H-1,2,3,4-tetraazol-2-yl}acetate

登记号

• MDL号: MFCD01312730
• PubChem SID: 162069660
• PubChem CID: 2778717

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1010246
• LogD (pH = 7.4): 1.1024901
• Log P: 1.1025088
• 摩尔折射率: 81.4742 cm^3
• 极化性: 25.896296 Å^3
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true