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

• ChemBase编号: 442864
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(NC(=O)CC2c2c(n(nc2C)C(C)(C)C)C)[nH]nc1c1occc1
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1c(C)nn(c1C)C(C)(C)C)c1ccco1
• InChI: InChI=1S/C19H23N5O2/c1-10-15(11(2)24(23-10)19(3,4)5)12-9-14(25)20-18-16(12)17(21-22-18)13-7-6-8-26-13/h6-8,12H,9H2,1-5H3,(H2,20,21,22,25)
• InChIKey: AMKQNIPHTXCWNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.491234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2350812
• LogD (pH = 7.4): 2.2335472
• Log P: 2.2369905
• 摩尔折射率: 111.3755 cm^3
• 极化性: 38.166985 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: 2.78
• LOG S: -4.15
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 3