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

• ChemBase编号: 306567
• 分子式: C8H11N3O2
• 平均质量: 181.19184
• 单一同位素质量: 181.08512661
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C8H11N3O2/c12-8(13)7-10-9-6-4-2-1-3-5-11(6)7/h1-5H2,(H,12,13)
• InChIKey: FLFCMTLBRUFPTL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1177311-87-3
• MDL号: MFCD09864206

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9801371
• LogD (pH = 7.4): -3.0693698
• Log P: 0.22952127
• 摩尔折射率: 47.3971 cm^3
• 极化性: 17.028841 Å^3
• 极化表面积: 68.01 Å^2