4-(3,5-dichloro-2-hydroxyphenyl)-3-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 469596
• 分子式: C15H15Cl2N3O2
• 平均质量: 340.2045
• 单一同位素质量: 339.0541321
• SMILES: c12c(C(c3c(c(cc(c3)Cl)Cl)O)CC(=O)N1)c([nH]n2)CCC
• Canonical SMILES: CCCc1[nH]nc2c1C(CC(=O)N2)c1cc(Cl)cc(c1O)Cl
• InChI: InChI=1S/C15H15Cl2N3O2/c1-2-3-11-13-8(6-12(21)18-15(13)20-19-11)9-4-7(16)5-10(17)14(9)22/h4-5,8,22H,2-3,6H2,1H3,(H2,18,19,20,21)
• InChIKey: CXMZPFXZLXVLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dichloro-2-hydroxyphenyl)-3-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(3,5-dichloro-2-hydroxyphenyl)-3-propyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3,5-dichloro-2-hydroxyphenyl)-3-propyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 7.209654
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.8988945
• LogD (pH = 7.4): 3.5056279
• Log P: 3.90726
• 摩尔折射率: 88.6956 cm^3
• 极化性: 32.61394 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.69
• LOG S: -4.25
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3