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

• ChemBase编号: 619673
• 分子式: C15H14N6O3
• 平均质量: 326.31006
• 单一同位素质量: 326.11273834
• SMILES: c12c(NC(=O)CC2c2oc(c3n[nH]cc3)cc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H14N6O3/c1-16-15(23)13-12-7(6-11(22)18-14(12)21-20-13)9-2-3-10(24-9)8-4-5-17-19-8/h2-5,7H,6H2,1H3,(H,16,23)(H,17,19)(H2,18,20,21,22)
• InChIKey: GBMMMVNKTFKGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: N-methyl-6-oxo-4-[5-(1H-pyrazol-3-yl)-2-furyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.732897
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.028155066
• LogD (pH = 7.4): -0.13018402
• Log P: 0.030637324
• 摩尔折射率: 86.1703 cm^3
• 极化性: 32.106014 Å^3
• 极化表面积: 128.7 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: 5
• 质子供体: 4
• Log P: 0.4
• LOG S: -3.13
• 极化表面积: 128.7 Å^2
• 可自由旋转的化学键: 3