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

• ChemBase编号: 671857
• 分子式: C15H15N7O3S
• 平均质量: 373.3897
• 单一同位素质量: 373.09570838
• SMILES: c12c(NC(=O)CC2c2oc(Sc3n(cnn3)C)cc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H15N7O3S/c1-16-14(24)12-11-7(5-9(23)18-13(11)20-19-12)8-3-4-10(25-8)26-15-21-17-6-22(15)2/h3-4,6-7H,5H2,1-2H3,(H,16,24)(H2,18,19,20,23)
• InChIKey: KPVFANWXPXDOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-4-{5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: N-methyl-4-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)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: 7.732895
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.122117564
• LogD (pH = 7.4): -0.2804009
• Log P: -0.11957862
• 摩尔折射率: 97.3196 cm^3
• 极化性: 34.815353 Å^3
• 极化表面积: 130.73 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: 6
• 质子供体: 3
• Log P: -0.77
• LOG S: -2.39
• 极化表面积: 130.73 Å^2
• 可自由旋转的化学键: 4