4-[3-chloro-4-(prop-2-en-1-yloxy)phenyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 659263
• 分子式: C16H14ClN3O4
• 平均质量: 347.75306
• 单一同位素质量: 347.06728362
• SMILES: c12c(NC(=O)CC2c2cc(c(cc2)OCC=C)Cl)[nH]nc1C(=O)O
• Canonical SMILES: C=CCOc1ccc(cc1Cl)C1CC(=O)Nc2c1c(n[nH]2)C(=O)O
• InChI: InChI=1S/C16H14ClN3O4/c1-2-5-24-11-4-3-8(6-10(11)17)9-7-12(21)18-15-13(9)14(16(22)23)19-20-15/h2-4,6,9H,1,5,7H2,(H,22,23)(H2,18,19,20,21)
• InChIKey: HVZURVZJXIVQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-chloro-4-(prop-2-en-1-yloxy)phenyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 4-[3-chloro-4-(prop-2-en-1-yloxy)phenyl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 4-[4-(allyloxy)-3-chlorophenyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1258774
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.2047243
• LogD (pH = 7.4): -0.9053671
• Log P: 2.5519733
• 摩尔折射率: 89.0851 cm^3
• 极化性: 33.023666 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.03
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 5