2-benzyl-4-[2-(prop-2-yn-1-yloxy)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 531114
• 分子式: C22H19N3O2
• 平均质量: 357.40516
• 单一同位素质量: 357.14772686
• SMILES: c12c(nn(c2)Cc2ccccc2)NC(=O)CC1c1c(OCC#C)cccc1
• Canonical SMILES: C#CCOc1ccccc1C1CC(=O)Nc2c1cn(n2)Cc1ccccc1
• InChI: InChI=1S/C22H19N3O2/c1-2-12-27-20-11-7-6-10-17(20)18-13-21(26)23-22-19(18)15-25(24-22)14-16-8-4-3-5-9-16/h1,3-11,15,18H,12-14H2,(H,23,24,26)
• InChIKey: MPUXKOUFLJPHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-4-[2-(prop-2-yn-1-yloxy)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 2-benzyl-4-[2-(prop-2-yn-1-yloxy)phenyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 2-benzyl-4-[2-(prop-2-yn-1-yloxy)phenyl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.4967575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7546358
• LogD (pH = 7.4): 3.7546113
• Log P: 3.7546444
• 摩尔折射率: 116.7024 cm^3
• 极化性: 39.17587 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.59
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6