4-[4-(methylsulfanyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 553100
• Molecular Formular: C13H15N3S
• Molecular Mass: 245.3433
• Monoisotopic Mass: 245.0986685
• SMILES: c12nc[nH]c2CCNC1c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H15N3S/c1-17-10-4-2-9(3-5-10)12-13-11(6-7-14-12)15-8-16-13/h2-5,8,12,14H,6-7H2,1H3,(H,15,16)
• InChIKey: RESAIBSTDQGJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methylsulfanyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-[4-(methylsulfanyl)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-[4-(methylthio)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.943983
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.07037441
• LogD (pH = 7.4): 1.471239
• Log P: 1.7904313
• Molar Refractivity: 72.1529 cm^3
• Polarizability: 27.863247 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.31
• LOG S: -1.1
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2