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

• ChemBase ID: 492783
• Molecular Formular: C18H16ClN3O3
• Molecular Mass: 357.79094
• Monoisotopic Mass: 357.08801907
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1oc(c2c(Cl)cccc2)cc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C18H16ClN3O3/c19-13-4-2-1-3-12(13)17-6-5-11(25-17)8-22-9-15-14(20-10-21-15)7-16(22)18(23)24/h1-6,10,16H,7-9H2,(H,20,21)(H,23,24)
• InChIKey: GVVPIGJDTGSLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6414993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.112702504
• LogD (pH = 7.4): -0.3280084
• Log P: -0.060364116
• Molar Refractivity: 92.9827 cm^3
• Polarizability: 36.951054 Å^3
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.22
• LOG S: -5.78
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 4