2-(methoxymethyl)-7-phenyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase编号: 123871
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: c12n(nc(n1)COC)C(C=C(N2)C(=O)O)c1ccccc1
• Canonical SMILES: COCc1nn2c(n1)NC(=CC2c1ccccc1)C(=O)O
• InChI: InChI=1S/C14H14N4O3/c1-21-8-12-16-14-15-10(13(19)20)7-11(18(14)17-12)9-5-3-2-4-6-9/h2-7,11H,8H2,1H3,(H,19,20)(H,15,16,17)
• InChIKey: RIXYFADMRCDOLN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162218224
• PubChem CID: 49651903

理论计算性质

• Acid pKa: 3.889585
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.21454735
• LogD (pH = 7.4): -1.8431802
• Log P: 1.4082462
• 摩尔折射率: 89.3476 cm^3
• 极化性: 28.315746 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true