3-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)pyridine

• ChemBase ID: 739285
• Molecular Formular: C20H18FN5
• Molecular Mass: 347.3888232
• Monoisotopic Mass: 347.15462382
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)Cn1c(ncc1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)Cn1ccnc1c1cccnc1)C
• InChI: InChI=1S/C20H18FN5/c1-14-19(15(2)26(24-14)18-7-5-17(21)6-8-18)13-25-11-10-23-20(25)16-4-3-9-22-12-16/h3-12H,13H2,1-2H3
• InChIKey: ROUFCTLWUAWJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)pyridine
• IUPAC Traditional name: 3-(1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}imidazol-2-yl)pyridine
• Synonyms: 3-(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7045312
• LogD (pH = 7.4): 3.1572607
• Log P: 3.1694748
• Molar Refractivity: 109.7861 cm^3
• Polarizability: 38.11723 Å^3
• Polar Surface Area: 48.53 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: 3.07
• LOG S: -4.36
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4