4-[3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazol-4-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 673700
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(c(nn(c1)c1ccccc1)c1oc(cc1)C)C1c2c(NC(=O)C1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cn(nc1c1ccc(o1)C)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c1-12-7-8-17(27-12)19-16(11-25(24-19)13-5-3-2-4-6-13)14-9-18(26)22-20-15(14)10-21-23-20/h2-8,10-11,14H,9H2,1H3,(H2,21,22,23,26)
• InChIKey: XFWCADYNNDOHMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2147694
• LogD (pH = 7.4): 3.2147534
• Log P: 3.2147856
• 摩尔折射率: 103.4969 cm^3
• 极化性: 39.387413 Å^3
• 极化表面积: 88.74 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.59
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 3