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

• ChemBase编号: 498121
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c12c(NC(=O)CC2c2c3c([nH]cc3)ccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cccc2c1cc[nH]2
• InChI: InChI=1S/C16H15N5O2/c1-17-16(23)14-13-10(7-12(22)19-15(13)21-20-14)8-3-2-4-11-9(8)5-6-18-11/h2-6,10,18H,7H2,1H3,(H,17,23)(H2,19,20,21,22)
• InChIKey: PDQRQTOOAMKDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-4-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(1H-indol-4-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(1H-indol-4-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: 7.750825
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.8874735
• LogD (pH = 7.4): 0.7344348
• Log P: 0.8898456
• 摩尔折射率: 86.4598 cm^3
• 极化性: 32.608276 Å^3
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 0.81
• LOG S: -2.44
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 2