5-[3-(5-methylfuran-2-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 415041
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C18H17N3O2/c1-12-5-6-17(23-12)13-3-2-4-14(9-13)18(22)21-8-7-15-16(10-21)20-11-19-15/h2-6,9,11H,7-8,10H2,1H3,(H,19,20)
• InChIKey: MEWUOLBYFPIUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(5-methylfuran-2-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-[3-(5-methylfuran-2-yl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-[3-(5-methyl-2-furyl)benzoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0657566
• LogD (pH = 7.4): 1.5802722
• Log P: 1.5969347
• Molar Refractivity: 87.9493 cm^3
• Polarizability: 33.937828 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -2.7
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2