5-(2-hydroxyphenyl)-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one

• ChemBase编号: 171084
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c1cccc(c1O)c1nc2c(c(=O)[nH]1)[nH]nc2CCC
• Canonical SMILES: CCCc1n[nH]c2c1nc([nH]c2=O)c1ccccc1O
• InChI: InChI=1S/C14H14N4O2/c1-2-5-9-11-12(18-17-9)14(20)16-13(15-11)8-6-3-4-7-10(8)19/h3-4,6-7,19H,2,5H2,1H3,(H,17,18)(H,15,16,20)
• InChIKey: UFCUZXFJQDYYRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-hydroxyphenyl)-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-7-one
• IUPAC传统名: 5-(2-hydroxyphenyl)-3-propyl-1H,6H-pyrazolo[4,3-d]pyrimidin-7-one
• 别名: 5-(2-Hydroxyphenyl)-1,6-dihydro-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one; 1,6-Dihydro-5-(2-hydroxyphenyl)-3-propyl-7H-pyrazolo[4,3-d]pyrimidin-7-one; 5-(2-Hydroxyphenyl)-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

登记号

• CAS号: 1159977-45-3
• PubChem SID: 164226994
• PubChem CID: 44297032

理论计算性质

• Acid pKa: 8.431803
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8242183
• LogD (pH = 7.4): 1.7868292
• Log P: 1.8247094
• 摩尔折射率: 77.4256 cm^3
• 极化性: 27.459688 Å^3
• 极化表面积: 90.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO
• 外观: Off-White Solid