5-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-(2-methylpropyl)-1,2-oxazole

• ChemBase ID: 829615
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2cc(F)ccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F)C
• InChI: InChI=1S/C20H21FN4O2/c1-12(2)8-15-10-18(27-24-15)20(26)25-7-6-16-17(11-25)23-19(22-16)13-4-3-5-14(21)9-13/h3-5,9-10,12H,6-8,11H2,1-2H3,(H,22,23)
• InChIKey: XSPRDUCXCPXDBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-(2-methylpropyl)-1,2-oxazole
• IUPAC Traditional name: 5-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3-(2-methylpropyl)-1,2-oxazole
• Synonyms: 2-(3-fluorophenyl)-5-[(3-isobutylisoxazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.658596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4943557
• LogD (pH = 7.4): 2.7019215
• Log P: 2.7054138
• Molar Refractivity: 110.278 cm^3
• Polarizability: 37.592655 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.39
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4