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

• ChemBase编号: 372225
• 分子式: C16H12FN3O3
• 平均质量: 313.2831832
• 单一同位素质量: 313.08626948
• SMILES: n1(c(n[nH]c1=O)Cc1c(F)cccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: Fc1ccccc1Cc1n[nH]c(=O)n1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H12FN3O3/c17-13-4-2-1-3-11(13)9-14-18-19-16(23)20(14)12-7-5-10(6-8-12)15(21)22/h1-8H,9H2,(H,19,23)(H,21,22)
• InChIKey: DHZCQWGUDGYHDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.038331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4836127
• LogD (pH = 7.4): -0.18607867
• Log P: 2.9564009
• 摩尔折射率: 80.0344 cm^3
• 极化性: 29.845419 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: 3.25
• LOG S: -4.26
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4