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

• ChemBase编号: 606451
• 分子式: C15H15ClN4O4
• 平均质量: 350.757
• 单一同位素质量: 350.07818266
• SMILES: c12c(NC(=O)CC2c2cc(c(c(c2)OC)O)Cl)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C15H15ClN4O4/c1-17-15(23)12-11-7(5-10(21)18-14(11)20-19-12)6-3-8(16)13(22)9(4-6)24-2/h3-4,7,22H,5H2,1-2H3,(H,17,23)(H2,18,19,20,21)
• InChIKey: LQTDOIFIKRLYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-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: 7.6774673
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.93107474
• LogD (pH = 7.4): 0.74449
• Log P: 0.9338917
• 摩尔折射率: 88.6222 cm^3
• 极化性: 32.591564 Å^3
• 极化表面积: 116.34 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: 5
• 质子供体: 4
• Log P: 0.6
• LOG S: -2.68
• 极化表面积: 116.34 Å^2
• 可自由旋转的化学键: 3