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

• ChemBase ID: 417705
• Molecular Formular: C13H14FN3O
• Molecular Mass: 247.2681632
• Monoisotopic Mass: 247.1120903
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(c(OC)ccc1)F
• Canonical SMILES: COc1cccc(c1F)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C13H14FN3O/c1-18-11-4-2-3-8(12(11)14)13-16-9-5-6-15-7-10(9)17-13/h2-4,15H,5-7H2,1H3,(H,16,17)
• InChIKey: VVYKOJMFGCTTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.3149059
• LogD (pH = 7.4): 0.41490942
• Log P: 1.2355856
• Molar Refractivity: 76.8173 cm^3
• Polarizability: 25.829203 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.694016
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.81
• LOG S: -0.69
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3