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

• ChemBase编号: 494339
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c12c(C(c3cc(sc3)C(=O)C)CC(=O)N2)c(nn1Cc1ccccc1)C
• Canonical SMILES: O=C1CC(c2csc(c2)C(=O)C)c2c(N1)n(Cc1ccccc1)nc2C
• InChI: InChI=1S/C20H19N3O2S/c1-12-19-16(15-8-17(13(2)24)26-11-15)9-18(25)21-20(19)23(22-12)10-14-6-4-3-5-7-14/h3-8,11,16H,9-10H2,1-2H3,(H,21,25)
• InChIKey: VNWWOGPFMOLJMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7805583
• LogD (pH = 7.4): 2.7809594
• Log P: 2.780965
• 摩尔折射率: 113.483 cm^3
• 极化性: 38.248516 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4