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

• ChemBase编号: 722818
• 分子式: C12H13N3O4S2
• 平均质量: 327.37932
• 单一同位素质量: 327.03474791
• SMILES: S(=O)(=O)(N1C(c2c([nH]cn2)CC1)C(=O)O)c1sc(cc1)C
• Canonical SMILES: OC(=O)C1c2nc[nH]c2CCN1S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C12H13N3O4S2/c1-7-2-3-9(20-7)21(18,19)15-5-4-8-10(14-6-13-8)11(15)12(16)17/h2-3,6,11H,4-5H2,1H3,(H,13,14)(H,16,17)
• InChIKey: JLUWQTGKYAMJFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9543614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3650531
• LogD (pH = 7.4): -1.624845
• Log P: -0.22227
• 摩尔折射率: 75.6541 cm^3
• 极化性: 29.808668 Å^3
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -1.47
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 2