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

• ChemBase编号: 677591
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: c12c(C(c3c4c([nH]cc4)ccc3)CC(=O)N2)cnn1Cc1cc(F)ccc1
• Canonical SMILES: O=C1Nc2n(ncc2C(C1)c1cccc2c1cc[nH]2)Cc1cccc(c1)F
• InChI: InChI=1S/C21H17FN4O/c22-14-4-1-3-13(9-14)12-26-21-18(11-24-26)17(10-20(27)25-21)15-5-2-6-19-16(15)7-8-23-19/h1-9,11,17,23H,10,12H2,(H,25,27)
• InChIKey: MNXNAHLGBZOYJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.228464
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.420483
• LogD (pH = 7.4): 3.420529
• Log P: 3.42053
• 摩尔折射率: 112.9017 cm^3
• 极化性: 38.921555 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.43
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 3