6-chloro-9-hydroxy-1,3-dimethyl-1H,4H,9H-pyrazolo[3,4-b]quinolin-4-one

• ChemBase编号: 4869
• 分子式: C12H10ClN3O2
• 平均质量: 263.6797
• 单一同位素质量: 263.04615426
• SMILES: Cc1nn(C)c2n(O)c3ccc(Cl)cc3c(=O)c12
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c1c(n2O)n(nc1C)C
• InChI: InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3
• InChIKey: AYKGPCNWPACUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-9-hydroxy-1,3-dimethyl-1H,4H,9H-pyrazolo[3,4-b]quinolin-4-one
• IUPAC传统名: 6-chloro-9-hydroxy-1,3-dimethylpyrazolo[3,4-b]quinolin-4-one
• 别名: 6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE

登记号

• PubChem SID: 160968301; 99443689
• PubChem CID: 6540289

理论计算性质

JChem

• Acid pKa: 13.374547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7481978
• LogD (pH = 7.4): 0.7481995
• Log P: 0.7482
• 摩尔折射率: 88.6986 cm^3
• 极化性: 25.253504 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.83
• LOG S: -2.25
• 溶解度: 1.48e+00 g/l

详细说明

DrugBank - DB07218

Drug information: experimental