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

• ChemBase编号: 783026
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(c(nn1C1CCCCC1)C)C(/C(=C/c1occc1)/C)CC(=O)N2
• Canonical SMILES: O=C1CC(/C(=C/c2ccco2)/C)c2c(N1)n(nc2C)C1CCCCC1
• InChI: InChI=1S/C20H25N3O2/c1-13(11-16-9-6-10-25-16)17-12-18(24)21-20-19(17)14(2)22-23(20)15-7-4-3-5-8-15/h6,9-11,15,17H,3-5,7-8,12H2,1-2H3,(H,21,24)/b13-11+
• InChIKey: GGOWNZGOWRXNLD-ACCUITESSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.23081
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2983365
• LogD (pH = 7.4): 3.2987514
• Log P: 3.2987573
• 摩尔折射率: 109.5834 cm^3
• 极化性: 36.948742 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: 3.62
• LOG S: -4.77
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3