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

• ChemBase编号: 456850
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c(nn(c1C)Cc1ccccc1)NC(=O)CC2c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c(C)n(n2)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-3-15-9-10-17(25-15)16-11-18(24)21-20-19(16)13(2)23(22-20)12-14-7-5-4-6-8-14/h4-10,16H,3,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: FKVYIUHPFNQUMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.496604
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.588146
• LogD (pH = 7.4): 3.5881371
• Log P: 3.5881705
• 摩尔折射率: 109.9503 cm^3
• 极化性: 36.306866 Å^3
• 极化表面积: 60.06 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: 3.62
• LOG S: -4.74
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4