3-{5-methyl-7-oxo-2-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid

• ChemBase编号: 60855
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: n12c(nc(n1)c1ccccc1)[nH]c(c(c2=O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)[nH]c2n(c1=O)nc(n2)c1ccccc1
• InChI: InChI=1S/C15H14N4O3/c1-9-11(7-8-12(20)21)14(22)19-15(16-9)17-13(18-19)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,20,21)(H,16,17,18)
• InChIKey: GPCIHVOAMPEJBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-methyl-7-oxo-2-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• IUPAC传统名: 3-{5-methyl-7-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoic acid
• 别名: 3-(5-Methyl-7-oxo-2-phenyl-4,7-dihydro[1,2,4]-triazolo[1,5-a]pyrimidin-6-yl)propanoic acid; 3-(5-methyl-7-oxo-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid

登记号

• MDL号: MFCD11058084
• PubChem SID: 162026596
• PubChem CID: 25252020

理论计算性质

• Acid pKa: 3.8101394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1986955
• LogD (pH = 7.4): -0.39794472
• Log P: 2.8919218
• 摩尔折射率: 92.6757 cm^3
• 极化性: 30.183434 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false