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

• ChemBase编号: 481730
• 分子式: C16H16N4O5
• 平均质量: 344.32204
• 单一同位素质量: 344.11206963
• SMILES: c12c(NC(=O)CC2c2cc3c(c(c2)OC)OCO3)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C16H16N4O5/c1-17-16(22)13-12-8(5-11(21)18-15(12)20-19-13)7-3-9(23-2)14-10(4-7)24-6-25-14/h3-4,8H,5-6H2,1-2H3,(H,17,22)(H2,18,19,20,21)
• InChIKey: YIZYOFUWRWVYFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.750995
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.25427467
• LogD (pH = 7.4): 0.10128569
• Log P: 0.2566458
• 摩尔折射率: 87.6034 cm^3
• 极化性: 32.541004 Å^3
• 极化表面积: 114.57 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: 6
• 质子供体: 3
• Log P: 0.38
• LOG S: -2.76
• 极化表面积: 114.57 Å^2
• 可自由旋转的化学键: 3