3-{[(4-fluorophenyl)methyl]carbamoyl}pyrazine-2-carboxylic acid

• ChemBase编号: 257679
• 分子式: C13H10FN3O3
• 平均质量: 275.2352032
• 单一同位素质量: 275.07061942
• SMILES: c1(c(C(=O)O)nccn1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(c1nccnc1C(=O)O)NCc1ccc(cc1)F
• InChI: InChI=1S/C13H10FN3O3/c14-9-3-1-8(2-4-9)7-17-12(18)10-11(13(19)20)16-6-5-15-10/h1-6H,7H2,(H,17,18)(H,19,20)
• InChIKey: GDLWGDAQBFDEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]carbamoyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]carbamoyl}pyrazine-2-carboxylic acid
• 别名: 3-{[(4-fluorobenzyl)amino]carbonyl}pyrazine-2-carboxylic acid

登记号

• MDL号: MFCD03971666
• PubChem SID: 164313589
• PubChem CID: 2409164

理论计算性质

• Acid pKa: 3.7418733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84984136
• LogD (pH = 7.4): -2.3795092
• Log P: 0.9086759
• 摩尔折射率: 67.0605 cm^3
• 极化性: 24.969997 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 170 - 172°C
• 疏水性(logP): 1.271

产品相关信息

• 纯度: 95%