1-[(2-chlorophenyl)methyl]-4-(4-hydroxy-3-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 676846
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: c12c(C(c3cc(c(cc3)O)C)CC(=O)N2)cnn1Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(c2ccc(c(c2)C)O)c2c(N1)n(nc2)Cc1ccccc1Cl
• InChI: InChI=1S/C20H18ClN3O2/c1-12-8-13(6-7-18(12)25)15-9-19(26)23-20-16(15)10-22-24(20)11-14-4-2-3-5-17(14)21/h2-8,10,15,25H,9,11H2,1H3,(H,23,26)
• InChIKey: FUHIEPSOOQXBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-4-(4-hydroxy-3-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-4-(4-hydroxy-3-methylphenyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(2-chlorobenzyl)-4-(4-hydroxy-3-methylphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.856784
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.992901
• LogD (pH = 7.4): 3.99146
• Log P: 3.992967
• 摩尔折射率: 113.4257 cm^3
• 极化性: 38.31896 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 3.64
• LOG S: -4.41
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3