4-{[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole

• ChemBase ID: 517531
• Molecular Formular: C19H23FN4O
• Molecular Mass: 342.4105232
• Monoisotopic Mass: 342.1855896
• SMILES: c1(c(n(nc1C)C(C)C)C)Cn1c(c2c(ccc(c2)F)OC)ncc1
• Canonical SMILES: COc1ccc(cc1c1nccn1Cc1c(C)nn(c1C)C(C)C)F
• InChI: InChI=1S/C19H23FN4O/c1-12(2)24-14(4)17(13(3)22-24)11-23-9-8-21-19(23)16-10-15(20)6-7-18(16)25-5/h6-10,12H,11H2,1-5H3
• InChIKey: AAQFCUMEICULJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]methyl}-3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 4-{[2-(5-fluoro-2-methoxyphenyl)imidazol-1-yl]methyl}-1-isopropyl-3,5-dimethylpyrazole
• Synonyms: 4-{[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-1-yl]methyl}-1-isopropyl-3,5-dimethyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Polarizability: 36.713524 Å^3
• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.953742
• LogD (pH = 7.4): 3.335835
• Log P: 3.3449004
• Molar Refractivity: 118.1153 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 44.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -4.33