2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase ID: 698863
• Molecular Formular: C18H17FN6
• Molecular Mass: 336.3661832
• Monoisotopic Mass: 336.14987279
• SMILES: c1(c2c(n3nccc3)ccc(c2)F)n(C(c2cn(nc2)C)C)ccn1
• Canonical SMILES: Fc1ccc(c(c1)c1nccn1C(c1cnn(c1)C)C)n1cccn1
• InChI: InChI=1S/C18H17FN6/c1-13(14-11-22-23(2)12-14)24-9-7-20-18(24)16-10-15(19)4-5-17(16)25-8-3-6-21-25/h3-13H,1-2H3
• InChIKey: IUCDSHBGPCWDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-[5-fluoro-2-(pyrazol-1-yl)phenyl]-1-[1-(1-methylpyrazol-4-yl)ethyl]imidazole
• Synonyms: 4-(1-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}ethyl)-1-methyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.472468
• LogD (pH = 7.4): 2.889945
• Log P: 2.9006507
• Molar Refractivity: 115.524 cm^3
• Polarizability: 35.903015 Å^3
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -3.48
• Polar Surface Area: 53.46 Å^2
• Rotatable Bonds: 4