2-[3-(4-fluorophenoxymethyl)-1H-1,2,4-triazol-5-yl]acetic acid

• ChemBase编号: 124321
• 分子式: C11H10FN3O3
• 平均质量: 251.2138032
• 单一同位素质量: 251.07061942
• SMILES: n1c([nH]nc1COc1ccc(F)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1[nH]nc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C11H10FN3O3/c12-7-1-3-8(4-2-7)18-6-10-13-9(14-15-10)5-11(16)17/h1-4H,5-6H2,(H,16,17)(H,13,14,15)
• InChIKey: BSNBZRLKIXQDJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluorophenoxymethyl)-1H-1,2,4-triazol-5-yl]acetic acid
• IUPAC传统名: [5-(4-fluorophenoxymethyl)-2H-1,2,4-triazol-3-yl]acetic acid
• 别名: 2-(3-((4-fluorophenoxy)methyl)-1H-1,2,4-triazol-5-yl)acetic acid

登记号

• PubChem SID: 162218674
• PubChem CID: 46398047

理论计算性质

• Acid pKa: 3.1013865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.551988
• LogD (pH = 7.4): -1.7311561
• Log P: 1.8276585
• 摩尔折射率: 60.5072 cm^3
• 极化性: 22.405172 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true