2-[2-(3-chloro-2,4-difluorophenyl)-1H-imidazol-1-yl]-N-methylpentanamide

• ChemBase ID: 425506
• Molecular Formular: C15H16ClF2N3O
• Molecular Mass: 327.7568464
• Monoisotopic Mass: 327.09499627
• SMILES: c1(n(C(C(=O)NC)CCC)ccn1)c1c(c(c(cc1)F)Cl)F
• Canonical SMILES: CCCC(n1ccnc1c1ccc(c(c1F)Cl)F)C(=O)NC
• InChI: InChI=1S/C15H16ClF2N3O/c1-3-4-11(15(22)19-2)21-8-7-20-14(21)9-5-6-10(17)12(16)13(9)18/h5-8,11H,3-4H2,1-2H3,(H,19,22)
• InChIKey: ISRDGUGYSFZRLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-chloro-2,4-difluorophenyl)-1H-imidazol-1-yl]-N-methylpentanamide
• IUPAC Traditional name: 2-[2-(3-chloro-2,4-difluorophenyl)imidazol-1-yl]-N-methylpentanamide
• Synonyms: 2-[2-(3-chloro-2,4-difluorophenyl)-1H-imidazol-1-yl]-N-methylpentanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.400504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0847106
• LogD (pH = 7.4): 3.4160724
• Log P: 3.4232428
• Molar Refractivity: 90.6711 cm^3
• Polarizability: 31.013783 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1
• Log P: 2.72
• LOG S: -3.91