2-{3-[(2-fluorophenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}acetic acid

• ChemBase编号: 565945
• 分子式: C11H10FN3O3
• 平均质量: 251.2138032
• 单一同位素质量: 251.07061942
• SMILES: n1(c(n[nH]c1=O)Cc1c(F)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(n[nH]c1=O)Cc1ccccc1F
• InChI: InChI=1S/C11H10FN3O3/c12-8-4-2-1-3-7(8)5-9-13-14-11(18)15(9)6-10(16)17/h1-4H,5-6H2,(H,14,18)(H,16,17)
• InChIKey: URNMUAHXLGXGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-fluorophenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl}acetic acid
• IUPAC传统名: {3-[(2-fluorophenyl)methyl]-5-oxo-1H-1,2,4-triazol-4-yl}acetic acid
• 别名: [3-(2-fluorobenzyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5135825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.85977554
• LogD (pH = 7.4): -2.2531102
• Log P: 1.1188427
• 摩尔折射率: 59.0852 cm^3
• 极化性: 22.251745 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.12
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4