1-(4-fluorophenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 263782
• 分子式: C12H9FN4O
• 平均质量: 244.2244632
• 单一同位素质量: 244.07603915
• SMILES: c12c(c(=O)[nH]c(n2)C)cnn1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1nc(C)[nH]c2=O
• InChI: InChI=1S/C12H9FN4O/c1-7-15-11-10(12(18)16-7)6-14-17(11)9-4-2-8(13)3-5-9/h2-6H,1H3,(H,15,16,18)
• InChIKey: FQUVBCYEUPANLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 1-(4-fluorophenyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
• 别名: 1-(4-fluorophenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

登记号

• MDL号: MFCD11544233
• PubChem SID: 164319692
• PubChem CID: 43154820

理论计算性质

• Acid pKa: 9.272246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0911869
• LogD (pH = 7.4): 1.0861267
• Log P: 1.091252
• 摩尔折射率: 65.2213 cm^3
• 极化性: 23.613592 Å^3
• 极化表面积: 59.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 329 - 331°C
• 疏水性(logP): 1.379

产品相关信息

• 纯度: 95%