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

• ChemBase ID: 729000
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(phenylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[2-(phenylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[2-(phenylthio)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2569722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1068002
• LogD (pH = 7.4): -1.184139
• Log P: -1.0391837
• Molar Refractivity: 83.2118 cm^3
• Polarizability: 32.139393 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -5.0
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5