5-[4-(methylsulfanyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 447955
• 分子式: C15H15N3O3S
• 平均质量: 317.3629
• 单一同位素质量: 317.08341236
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C15H15N3O3S/c1-22-10-4-2-9(3-5-10)14(19)18-7-6-11-12(17-8-16-11)13(18)15(20)21/h2-5,8,13H,6-7H2,1H3,(H,16,17)(H,20,21)
• InChIKey: HXXUHNFMWLSDHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(methylsulfanyl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[4-(methylsulfanyl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[4-(methylthio)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.856517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08308839
• LogD (pH = 7.4): -1.3311142
• Log P: 0.051507972
• 摩尔折射率: 84.0115 cm^3
• 极化性: 31.646954 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -2.76
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3