5-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 739133
• Molecular Formular: C16H14ClN5O3
• Molecular Mass: 359.76706
• Monoisotopic Mass: 359.07851701
• SMILES: c1(nc(on1)CN1C(Cc2c(nc[nH]2)C1)C(=O)O)c1c(Cl)cccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C16H14ClN5O3/c17-10-4-2-1-3-9(10)15-20-14(25-21-15)7-22-6-12-11(18-8-19-12)5-13(22)16(23)24/h1-4,8,13H,5-7H2,(H,18,19)(H,23,24)
• InChIKey: SNVOEIGWEYGKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.097583
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.40163368
• LogD (pH = 7.4): -0.8036955
• Log P: 0.47978598
• Molar Refractivity: 100.9323 cm^3
• Polarizability: 34.615143 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.97
• LOG S: -5.57
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 4