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

• ChemBase编号: 515655
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c12c(C(CC(=O)N2)c2cnc(cc2)OC)cnn1Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cn1)C1CC(=O)Nc2c1cnn2Cc1cccc(c1)F
• InChI: InChI=1S/C19H17FN4O2/c1-26-18-6-5-13(9-21-18)15-8-17(25)23-19-16(15)10-22-24(19)11-12-3-2-4-14(20)7-12/h2-7,9-10,15H,8,11H2,1H3,(H,23,25)
• InChIKey: ZNFUWTZJQUVHTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.228534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.540188
• LogD (pH = 7.4): 2.5408726
• Log P: 2.5408819
• 摩尔折射率: 106.435 cm^3
• 极化性: 35.391773 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.0
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4