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

• ChemBase编号: 857606
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: S(=O)(=O)(CCN1C(Cc2c(nc[nH]2)C1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H17N3O4S/c19-15(20)14-8-12-13(17-10-16-12)9-18(14)6-7-23(21,22)11-4-2-1-3-5-11/h1-5,10,14H,6-9H2,(H,16,17)(H,19,20)
• InChIKey: AZOXBCWTRNSPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(benzenesulfonyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(benzenesulfonyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[2-(phenylsulfonyl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.25
• LOG S: -3.93
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6

JChem

• LogD (pH = 5.5): -1.3623315
• LogD (pH = 7.4): -2.5020118
• Log P: -1.3443007
• 摩尔折射率: 83.7567 cm^3
• 极化性: 33.292366 Å^3
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 0.6542571
• 质子受体: 6
• 质子供体: 2