4-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 839366
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: c12c(NC(=O)CC2c2oc(cc2)Sc2ccc(cc2)C)[nH]nc1C(=O)N
• Canonical SMILES: O=C1CC(c2ccc(o2)Sc2ccc(cc2)C)c2c(N1)[nH]nc2C(=O)N
• InChI: InChI=1S/C18H16N4O3S/c1-9-2-4-10(5-3-9)26-14-7-6-12(25-14)11-8-13(23)20-18-15(11)16(17(19)24)21-22-18/h2-7,11H,8H2,1H3,(H2,19,24)(H2,20,21,22,23)
• InChIKey: CFZKBCUSZNBROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-{5-[(4-methylphenyl)sulfanyl]furan-2-yl}-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-{5-[(4-methylphenyl)thio]-2-furyl}-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.75864
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3388324
• LogD (pH = 7.4): 2.1880636
• Log P: 2.3411622
• 摩尔折射率: 99.9231 cm^3
• 极化性: 36.883793 Å^3
• 极化表面积: 114.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.59
• LOG S: -4.1
• 极化表面积: 114.01 Å^2
• 可自由旋转的化学键: 4