6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 5247
• 分子式: C20H15Cl3N4O3
• 平均质量: 465.7171
• 单一同位素质量: 464.0209734
• SMILES: [nH]1c(nc2c(c1=O)c(nn2c1c(cc(cc1Cl)Cl)Cl)CC)Cc1cc(c(cc1)O)O
• Canonical SMILES: CCc1nn(c2c1c(=O)[nH]c(n2)Cc1ccc(c(c1)O)O)c1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)
• InChIKey: OPRAIFVPXXVXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• 别名: 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE

登记号

• PubChem SID: 160968676; 99444077
• PubChem CID: 5327057

理论计算性质

JChem

• Acid pKa: 8.872893
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.8196282
• LogD (pH = 7.4): 4.8063483
• Log P: 4.8197994
• 摩尔折射率: 117.3214 cm^3
• 极化性: 44.079964 Å^3
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.31
• LOG S: -4.43
• 溶解度: 1.73e-02 g/l

详细说明

DrugBank - DB07606

Drug information: experimental