5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 793790
• Molecular Formular: C17H18ClN3O
• Molecular Mass: 315.79732
• Monoisotopic Mass: 315.11383989
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H18ClN3O/c18-13-4-2-12(3-5-13)17(7-1-8-17)16(22)21-9-6-14-15(10-21)20-11-19-14/h2-5,11H,1,6-10H2,(H,19,20)
• InChIKey: IVFFOIHXSPPVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 5-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8226529
• LogD (pH = 7.4): 2.3372836
• Log P: 2.3539548
• Molar Refractivity: 86.003 cm^3
• Polarizability: 33.08304 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.4
• LOG S: -3.55
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2