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

• ChemBase编号: 113901
• 分子式: C14H14N4O2S
• 平均质量: 302.35156
• 单一同位素质量: 302.08374671
• SMILES: N1(C(=S)Nc2ccccc2)C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1C(=S)Nc1ccccc1
• InChI: InChI=1S/C14H14N4O2S/c19-13(20)12-6-10-11(16-8-15-10)7-18(12)14(21)17-9-4-2-1-3-5-9/h1-5,8,12H,6-7H2,(H,15,16)(H,17,21)(H,19,20)
• InChIKey: YZJAJLZKYPOXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenylcarbamothioyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(phenylcarbamothioyl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(Anilinocarbonothioyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine- 6-carboxylic acid hydrochloride

登记号

• MDL号: MFCD04448843
• PubChem SID: 162098846
• PubChem CID: 2771123

理论计算性质

• Acid pKa: 3.7533312
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.17034937
• LogD (pH = 7.4): -0.9541502
• Log P: 0.23188697
• 摩尔折射率: 83.3886 cm^3
• 极化性: 31.437122 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.784

产品相关信息

• 纯度: 95+%
• 成盐信息: HCl