4-(3-fluoropyridin-4-yl)-3-methyl-1-[(3-methylphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 544566
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: c12c(c(nn1Cc1cc(ccc1)C)C)C(c1c(F)cncc1)CC(=O)N2
• Canonical SMILES: O=C1Nc2n(Cc3cccc(c3)C)nc(c2C(C1)c1ccncc1F)C
• InChI: InChI=1S/C20H19FN4O/c1-12-4-3-5-14(8-12)11-25-20-19(13(2)24-25)16(9-18(26)23-20)15-6-7-22-10-17(15)21/h3-8,10,16H,9,11H2,1-2H3,(H,23,26)
• InChIKey: DXHWZJRHLOQAIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.218448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.747964
• LogD (pH = 7.4): 2.748875
• Log P: 2.748887
• 摩尔折射率: 109.291 cm^3
• 极化性: 36.367332 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.41
• LOG S: -3.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3