5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxylic acid

• ChemBase编号: 308756
• 分子式: C7H10N4O2
• 平均质量: 182.1799
• 单一同位素质量: 182.08037558
• SMILES: c12n(nnn1)CCCCC2C(=O)O
• Canonical SMILES: OC(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C7H10N4O2/c12-7(13)5-3-1-2-4-11-6(5)8-9-10-11/h5H,1-4H2,(H,12,13)
• InChIKey: UCVHFOGXOVXTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxylic acid
• IUPAC传统名: 5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxylic acid
• 别名: 6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxylic acid

登记号

• CAS号: 860225-11-2
• MDL号: MFCD09743353

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5880736
• LogD (pH = 7.4): -3.0233274
• Log P: 0.3265956
• 摩尔折射率: 56.3643 cm^3
• 极化性: 16.31105 Å^3
• 极化表面积: 80.9 Å^2