3-[5-methyl-7-oxo-2-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

• ChemBase编号: 123107
• 分子式: C14H13N5O3
• 平均质量: 299.28472
• 单一同位素质量: 299.1018393
• SMILES: n12c(nc(n1)c1cnccc1)[nH]c(c(c2=O)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)[nH]c2n(c1=O)nc(n2)c1cccnc1
• InChI: InChI=1S/C14H13N5O3/c1-8-10(4-5-11(20)21)13(22)19-14(16-8)17-12(18-19)9-3-2-6-15-7-9/h2-3,6-7H,4-5H2,1H3,(H,20,21)(H,16,17,18)
• InChIKey: IXOGANTYGWOTRL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217460
• PubChem CID: 25252021

理论计算性质

• Acid pKa: 3.420063
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.10997076
• LogD (pH = 7.4): -1.6658618
• Log P: 1.0510869
• 摩尔折射率: 90.5188 cm^3
• 极化性: 29.326347 Å^3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true