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

• ChemBase ID: 687504
• Molecular Formular: C17H22FN3
• Molecular Mass: 287.3750832
• Monoisotopic Mass: 287.17977594
• SMILES: c12C(c3c(ccc(c3)C)F)N(CCc1[nH]cn2)CCCC
• Canonical SMILES: CCCCN1CCc2c(C1c1cc(C)ccc1F)nc[nH]2
• InChI: InChI=1S/C17H22FN3/c1-3-4-8-21-9-7-15-16(20-11-19-15)17(21)13-10-12(2)5-6-14(13)18/h5-6,10-11,17H,3-4,7-9H2,1-2H3,(H,19,20)
• InChIKey: XDJGXNRSVHMQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.93793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9750624
• LogD (pH = 7.4): 3.3680403
• Log P: 3.5252843
• Molar Refractivity: 83.8199 cm^3
• Polarizability: 31.750526 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -3.98
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4