4-(4-chloro-2-fluorophenyl)-5-[3-(methylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 415080
• Molecular Formular: C16H19ClFN3S
• Molecular Mass: 339.8585632
• Monoisotopic Mass: 339.09722452
• SMILES: c12C(c3c(cc(cc3)Cl)F)N(CCc1[nH]cn2)CCCSC
• Canonical SMILES: CSCCCN1CCc2c(C1c1ccc(cc1F)Cl)nc[nH]2
• InChI: InChI=1S/C16H19ClFN3S/c1-22-8-2-6-21-7-5-14-15(20-10-19-14)16(21)12-4-3-11(17)9-13(12)18/h3-4,9-10,16H,2,5-8H2,1H3,(H,19,20)
• InChIKey: RUBVOILMIDTAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-2-fluorophenyl)-5-[3-(methylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(4-chloro-2-fluorophenyl)-5-[3-(methylsulfanyl)propyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(4-chloro-2-fluorophenyl)-5-[3-(methylthio)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8998879
• LogD (pH = 7.4): 3.1809509
• Log P: 3.300245
• Molar Refractivity: 91.5472 cm^3
• Polarizability: 34.93652 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -3.69
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5