3-[7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

• ChemBase编号: 283545
• 分子式: C10H10F2N4O2
• 平均质量: 256.2088064
• 单一同位素质量: 256.07718202
• SMILES: c12n(c(cc(n2)C)C(F)F)nc(n1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nn2c(n1)nc(cc2C(F)F)C
• InChI: InChI=1S/C10H10F2N4O2/c1-5-4-6(9(11)12)16-10(13-5)14-7(15-16)2-3-8(17)18/h4,9H,2-3H2,1H3,(H,17,18)
• InChIKey: UJSUJLCGNIRFRU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10001654
• PubChem SID: 180669076
• PubChem CID: 25248777

理论计算性质

• Acid pKa: 3.824211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66996807
• LogD (pH = 7.4): -2.272735
• Log P: 1.0096756
• 摩尔折射率: 68.6756 cm^3
• 极化性: 20.930212 Å^3
• 极化表面积: 80.38 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

• 疏水性(logP): -0.421

产品相关信息

• 纯度: 95%