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

• ChemBase编号: 702772
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(NC(=O)CC2c2c(c3c(o2)ccc(c3)C)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C18H18N4O3/c1-8-4-5-12-10(6-8)9(2)16(25-12)11-7-13(23)20-17-14(11)15(21-22-17)18(24)19-3/h4-6,11H,7H2,1-3H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: ZDDSIAKYDGMNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-benzofuran-2-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(3,5-dimethyl-1-benzofuran-2-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(3,5-dimethyl-1-benzofuran-2-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: 7.7328053
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.816625
• LogD (pH = 7.4): 1.6582482
• Log P: 1.8190972
• 摩尔折射率: 94.2513 cm^3
• 极化性: 35.319527 Å^3
• 极化表面积: 100.02 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: 4
• 质子供体: 3
• Log P: 2.33
• LOG S: -4.0
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 2