5-(5-propylthiophene-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 594517
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C15H17N3O3S/c1-2-3-10-6-9(7-22-10)14(19)18-5-4-11-12(17-8-16-11)13(18)15(20)21/h6-8,13H,2-5H2,1H3,(H,16,17)(H,20,21)
• InChIKey: KIDKWQGFAIOGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-propylthiophene-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-(5-propylthiophene-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(5-propyl-3-thienyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4594674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6355219
• LogD (pH = 7.4): -0.61711854
• Log P: 0.7188001
• 摩尔折射率: 82.5397 cm^3
• 极化性: 30.924942 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.14
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4