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

• ChemBase ID: 338969
• Molecular Formular: C16H13Cl2N3O
• Molecular Mass: 334.19992
• Monoisotopic Mass: 333.04356741
• SMILES: c12C(c3oc(c4c(c(Cl)ccc4)Cl)cc3)NCCc2[nH]cn1
• Canonical SMILES: Clc1c(Cl)cccc1c1ccc(o1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H13Cl2N3O/c17-10-3-1-2-9(14(10)18)12-4-5-13(22-12)16-15-11(6-7-19-16)20-8-21-15/h1-5,8,16,19H,6-7H2,(H,20,21)
• InChIKey: ZXLDOGOQPMAKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.918439
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8562294
• LogD (pH = 7.4): 2.9128568
• Log P: 2.9977765
• Molar Refractivity: 86.4082 cm^3
• Polarizability: 34.56689 Å^3
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -3.26
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 2