4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]butanoic acid

• ChemBase编号: 311603
• 分子式: C11H11FN4O2
• 平均质量: 250.2290432
• 单一同位素质量: 250.08660383
• SMILES: n1c(nnn1CCCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)CCCn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H11FN4O2/c12-9-5-3-8(4-6-9)11-13-15-16(14-11)7-1-2-10(17)18/h3-6H,1-2,7H2,(H,17,18)
• InChIKey: QWCJMBUMFWOOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]butanoic acid
• IUPAC传统名: 4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]butanoic acid
• 别名: 4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]butanoic acid

登记号

• CAS号: 384859-48-7
• MDL号: MFCD02932968

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6663561
• LogD (pH = 7.4): -0.94533443
• Log P: 2.3269506
• 摩尔折射率: 84.3916 cm^3
• 极化性: 23.307516 Å^3
• 极化表面积: 80.9 Å^2