6-ethyl-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 31419
• 分子式: C10H11N3O3
• 平均质量: 221.21264
• 单一同位素质量: 221.08004123
• SMILES: c12n(c(c(c(n2)C)CC)O)ncc1C(=O)O
• Canonical SMILES: CCc1c(C)nc2n(c1O)ncc2C(=O)O
• InChI: InChI=1S/C10H11N3O3/c1-3-6-5(2)12-8-7(10(15)16)4-11-13(8)9(6)14/h4,14H,3H2,1-2H3,(H,15,16)
• InChIKey: IRUIJFQWKBRSJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-ethyl-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-Ethyl-7-hydroxy-5-methyl-pyrazolo[1,5-a]-pyrimidine-3-carboxylic acid

登记号

• MDL号: MFCD03450747
• PubChem SID: 160994726
• PubChem CID: 28950955

理论计算性质

• Acid pKa: 3.4675608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83842915
• LogD (pH = 7.4): -2.2017958
• Log P: 1.1856414
• 摩尔折射率: 66.4977 cm^3
• 极化性: 20.811165 Å^3
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 2
• 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