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

• ChemBase ID: 487861
• Molecular Formular: C13H14FN3O
• Molecular Mass: 247.2681632
• Monoisotopic Mass: 247.1120903
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1nc2c([nH]1)CCNC2)F
• InChI: InChI=1S/C13H14FN3O/c1-18-12-3-2-8(14)6-9(12)13-16-10-4-5-15-7-11(10)17-13/h2-3,6,15H,4-5,7H2,1H3,(H,16,17)
• InChIKey: HHNXVLYTYHXJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3178071
• LogD (pH = 7.4): 0.41132054
• Log P: 1.2355856
• Molar Refractivity: 76.8173 cm^3
• Polarizability: 25.827658 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: 1.12
• LOG S: -0.95
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 2