5-methyl-7-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase编号: 123106
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: c12n(C(C(=C(N1)C)C(=O)O)c1ccccc1)ncn2
• Canonical SMILES: CC1=C(C(=O)O)C(n2c(N1)ncn2)c1ccccc1
• InChI: InChI=1S/C13H12N4O2/c1-8-10(12(18)19)11(9-5-3-2-4-6-9)17-13(16-8)14-7-15-17/h2-7,11H,1H3,(H,18,19)(H,14,15,16)
• InChIKey: CKHQRZWOTGWYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-7-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-7-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

登记号

• PubChem SID: 162217459
• PubChem CID: 24217949

理论计算性质

• Acid pKa: 3.9840152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30784705
• LogD (pH = 7.4): -1.9171792
• Log P: 0.9845423
• 摩尔折射率: 82.7828 cm^3
• 极化性: 25.758802 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true