4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 113900
• 分子式: C11H11N3O2S
• 平均质量: 249.28894
• 单一同位素质量: 249.05719761
• SMILES: c12C(NC(Cc1nc[nH]2)C(=O)O)c1sccc1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2C(N1)c1cccs1
• InChI: InChI=1S/C11H11N3O2S/c15-11(16)7-4-6-9(13-5-12-6)10(14-7)8-2-1-3-17-8/h1-3,5,7,10,14H,4H2,(H,12,13)(H,15,16)
• InChIKey: AOYPUEQTXLZQGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-(thiophen-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-(thiophen-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 4-(thiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid; 4-(2-Thienyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

登记号

• MDL号: MFCD04448841
• PubChem SID: 162099190
• PubChem CID: 2771119

理论计算性质

• Acid pKa: 2.9100575
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8159872
• LogD (pH = 7.4): -1.8661283
• Log P: -0.8295428
• 摩尔折射率: 62.1138 cm^3
• 极化性: 24.125895 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.034
• 疏水性(logP): -2.161

产品相关信息

• 纯度: 95%; 95+%