3-tert-butyl-4-(5-ethylfuran-2-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 696034
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c(nn2C)C(C)(C)C
• InChI: InChI=1S/C17H23N3O2/c1-6-10-7-8-12(22-10)11-9-13(21)18-16-14(11)15(17(2,3)4)19-20(16)5/h7-8,11H,6,9H2,1-5H3,(H,18,21)
• InChIKey: AOOWNDUYGDJVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-(5-ethylfuran-2-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-4-(5-ethylfuran-2-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-4-(5-ethyl-2-furyl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.243871
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0896487
• LogD (pH = 7.4): 3.0898728
• Log P: 3.0898762
• 摩尔折射率: 97.4217 cm^3
• 极化性: 32.246166 Å^3
• 极化表面积: 60.06 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: 1
• Log P: 3.18
• LOG S: -4.11
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3