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

• ChemBase编号: 461698
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12c(NC(=O)CC2c2sc3c(c2C)cccc3)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C17H16N4O2S/c1-8-9-5-3-4-6-11(9)24-15(8)10-7-12(22)19-16-13(10)14(20-21-16)17(23)18-2/h3-6,10H,7H2,1-2H3,(H,18,23)(H2,19,20,21,22)
• InChIKey: COKBEWIERHDYKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7437015
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.310558
• LogD (pH = 7.4): 2.155427
• Log P: 2.3129692
• 摩尔折射率: 93.6157 cm^3
• 极化性: 35.338398 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.3
• LOG S: -3.64
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2