5-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 400183
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2S/c22-17(23)15-6-12-13(19-10-18-12)7-21(15)8-16-20-14(9-24-16)11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,18,19)(H,22,23)
• InChIKey: GTJNOIHFTANTAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2719355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47789425
• LogD (pH = 7.4): -0.73131466
• Log P: 0.5467344
• 摩尔折射率: 90.0729 cm^3
• 极化性: 35.971775 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -5.77
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4