4-(2-chloro-6-fluoro-3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 658473
• Molecular Formular: C13H13ClFN3O
• Molecular Mass: 281.7132232
• Monoisotopic Mass: 281.07311795
• SMILES: c12C(c3c(c(ccc3F)OC)Cl)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(c(c1Cl)C1NCCc2c1nc[nH]2)F
• InChI: InChI=1S/C13H13ClFN3O/c1-19-9-3-2-7(15)10(11(9)14)13-12-8(4-5-16-13)17-6-18-12/h2-3,6,13,16H,4-5H2,1H3,(H,17,18)
• InChIKey: GJPMSGYUMNRQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7965643
• LogD (pH = 7.4): 1.689652
• Log P: 1.7512895
• Molar Refractivity: 70.8784 cm^3
• Polarizability: 27.111494 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -1.52
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2