4-(2-chloro-4-fluorophenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 758501
• Molecular Formular: C17H15ClFN3O
• Molecular Mass: 331.7719032
• Monoisotopic Mass: 331.08876802
• SMILES: c12C(N(Cc3occc3)CCc1[nH]cn2)c1c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C17H15ClFN3O/c18-14-8-11(19)3-4-13(14)17-16-15(20-10-21-16)5-6-22(17)9-12-2-1-7-23-12/h1-4,7-8,10,17H,5-6,9H2,(H,20,21)
• InChIKey: ZGRCWNRKSHYECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-4-fluorophenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 4-(2-chloro-4-fluorophenyl)-5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 4-(2-chloro-4-fluorophenyl)-5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.305229
• LogD (pH = 7.4): 3.0324535
• Log P: 3.0767283
• Molar Refractivity: 86.7134 cm^3
• Polarizability: 32.84269 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.16
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3