N-{2-[2-(3-chloro-5-fluorophenyl)-1H-imidazol-1-yl]ethyl}pyridine-4-carboxamide

• ChemBase ID: 558718
• Molecular Formular: C17H14ClFN4O
• Molecular Mass: 344.7706632
• Monoisotopic Mass: 344.08401699
• SMILES: c1(c2cc(cc(c2)Cl)F)n(ccn1)CCNC(=O)c1ccncc1
• Canonical SMILES: Fc1cc(Cl)cc(c1)c1nccn1CCNC(=O)c1ccncc1
• InChI: InChI=1S/C17H14ClFN4O/c18-14-9-13(10-15(19)11-14)16-21-5-7-23(16)8-6-22-17(24)12-1-3-20-4-2-12/h1-5,7,9-11H,6,8H2,(H,22,24)
• InChIKey: RRTAYQQIDUACEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(3-chloro-5-fluorophenyl)-1H-imidazol-1-yl]ethyl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{2-[2-(3-chloro-5-fluorophenyl)imidazol-1-yl]ethyl}pyridine-4-carboxamide
• Synonyms: N-{2-[2-(3-chloro-5-fluorophenyl)-1H-imidazol-1-yl]ethyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152756
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9649888
• LogD (pH = 7.4): 2.4912283
• Log P: 2.5083334
• Molar Refractivity: 99.9395 cm^3
• Polarizability: 34.184494 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.8
• LOG S: -3.25
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5