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

• ChemBase编号: 729000
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: c12c(CC(N(C2)CCSc2ccccc2)C(=O)O)[nH]cn1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCSc1ccccc1
• InChI: InChI=1S/C15H17N3O2S/c19-15(20)14-8-12-13(17-10-16-12)9-18(14)6-7-21-11-4-2-1-3-5-11/h1-5,10,14H,6-9H2,(H,16,17)(H,19,20)
• InChIKey: XGTSBUPFVPOGDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2569722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1068002
• LogD (pH = 7.4): -1.184139
• Log P: -1.0391837
• 摩尔折射率: 83.2118 cm^3
• 极化性: 32.139393 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -5.0
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5