4-(2-butyl-1H-imidazol-4-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase编号: 398534
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c12c(NC(=O)CC2c2nc([nH]c2)CCCC)[nH]nc1C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)C1CC(=O)Nc2c1c(n[nH]2)C(=O)O
• InChI: InChI=1S/C14H17N5O3/c1-2-3-4-9-15-6-8(16-9)7-5-10(20)17-13-11(7)12(14(21)22)18-19-13/h6-7H,2-5H2,1H3,(H,15,16)(H,21,22)(H2,17,18,19,20)
• InChIKey: CBPDEMAOSSKBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-butyl-1H-imidazol-4-yl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• IUPAC传统名: 4-(2-butyl-1H-imidazol-4-yl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
• 别名: 4-(2-butyl-1H-imidazol-4-yl)-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: 3.1237779
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.6864742
• LogD (pH = 7.4): -1.3516644
• Log P: -0.6689353
• 摩尔折射率: 79.4809 cm^3
• 极化性: 29.275585 Å^3
• 极化表面积: 123.76 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: 4
• Log P: 1.2
• LOG S: -2.44
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 5