3-cyclobutyl-4-(5-ethylfuran-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 486145
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c(n[nH]c2C2CCC2)NC(=O)CC1c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c([nH]n2)C1CCC1
• InChI: InChI=1S/C16H19N3O2/c1-2-10-6-7-12(21-10)11-8-13(20)17-16-14(11)15(18-19-16)9-4-3-5-9/h6-7,9,11H,2-5,8H2,1H3,(H2,17,18,19,20)
• InChIKey: ZFWKNGJIDVMIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-4-(5-ethylfuran-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-cyclobutyl-4-(5-ethylfuran-2-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-cyclobutyl-4-(5-ethyl-2-furyl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.501948
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.60833
• LogD (pH = 7.4): 2.6083264
• Log P: 2.6083593
• 摩尔折射率: 81.9161 cm^3
• 极化性: 29.768171 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.02
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 3