ethyl 1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 490257
• 分子式: C13H12N6O3
• 平均质量: 300.27278
• 单一同位素质量: 300.09708827
• SMILES: c1(n(c2ccc(Oc3nnn[nH]3)cc2)ccn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C13H12N6O3/c1-2-21-12(20)11-14-7-8-19(11)9-3-5-10(6-4-9)22-13-15-17-18-16-13/h3-8H,2H2,1H3,(H,15,16,17,18)
• InChIKey: LNZLRGACAZWTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]imidazole-2-carboxylate
• 别名: ethyl 1-[4-(1H-tetrazol-5-yloxy)phenyl]-1H-imidazole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 1.6303991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10446718
• LogD (pH = 7.4): 0.10284423
• Log P: 0.539578
• 摩尔折射率: 88.2322 cm^3
• 极化性: 29.159733 Å^3
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.02
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 6