2-oxo-3-(pentan-3-yl)-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase ID: 531323
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: c1(=O)n(c2c(n1Cc1nc(on1)C(C)C)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1noc(n1)C(C)C)CC
• InChI: InChI=1S/C18H23N5O4/c1-5-12(6-2)23-15-13(7-11(8-19-15)17(24)25)22(18(23)26)9-14-20-16(10(3)4)27-21-14/h7-8,10,12H,5-6,9H2,1-4H3,(H,24,25)
• InChIKey: JFAWUHJLTBMYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-(pentan-3-yl)-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylic acid
• Synonyms: 3-(1-ethylpropyl)-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7180643
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.091
• LogD (pH = 7.4): 0.54027206
• Log P: 3.8734329
• Molar Refractivity: 98.2363 cm^3
• Polarizability: 36.509995 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.72
• LOG S: -4.24
• Polar Surface Area: 116.04 Å^2
• Rotatable Bonds: 7