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

• ChemBase编号: 741104
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(NC(=O)CC2c2ccc(cc2)CC(C)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(cc1)CC(C)C
• InChI: InChI=1S/C18H22N4O2/c1-10(2)8-11-4-6-12(7-5-11)13-9-14(23)20-17-15(13)16(21-22-17)18(24)19-3/h4-7,10,13H,8-9H2,1-3H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: PLEWFRSQTTZYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[4-(2-methylpropyl)phenyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-4-[4-(2-methylpropyl)phenyl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(4-isobutylphenyl)-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: 7.751022
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4782903
• LogD (pH = 7.4): 2.3253093
• Log P: 2.4806614
• 摩尔折射率: 94.1651 cm^3
• 极化性: 34.70238 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.77
• LOG S: -4.17
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4