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

• ChemBase编号: 399732
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(c(nn1C1CCCCC1)C)C(c1oc(cc1)CC)CC(=O)N2
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c(C)nn2C1CCCCC1
• InChI: InChI=1S/C19H25N3O2/c1-3-14-9-10-16(24-14)15-11-17(23)20-19-18(15)12(2)21-22(19)13-7-5-4-6-8-13/h9-10,13,15H,3-8,11H2,1-2H3,(H,20,23)
• InChIKey: BGKZQPNTNZOSPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.88
• LOG S: -4.9
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.0892017
• LogD (pH = 7.4): 3.0896046
• Log P: 3.0896103
• 摩尔折射率: 104.7335 cm^3
• 极化性: 35.199642 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
• Acid pKa: 13.210708
• 质子受体: 2
• 质子供体: 1