1-(cyclopropylmethyl)-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 444179
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c(C(CC(=O)N2)c2ccc(C#CC(O)(C)C)cc2)cnn1CC1CC1
• Canonical SMILES: O=C1CC(c2ccc(cc2)C#CC(O)(C)C)c2c(N1)n(nc2)CC1CC1
• InChI: InChI=1S/C21H23N3O2/c1-21(2,26)10-9-14-5-7-16(8-6-14)17-11-19(25)23-20-18(17)12-22-24(20)13-15-3-4-15/h5-8,12,15,17,26H,3-4,11,13H2,1-2H3,(H,23,25)
• InChIKey: UFVUFCURFFDVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(cyclopropylmethyl)-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.130299
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6387649
• LogD (pH = 7.4): 2.6388147
• Log P: 2.638816
• 摩尔折射率: 110.433 cm^3
• 极化性: 37.995857 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 1.87
• LOG S: -3.34
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5