4-(azetidin-1-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazole

• ChemBase ID: 413128
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: n1(nc(c(c1)CN1CCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCC1)c1ccccc1C
• InChI: InChI=1S/C21H22FN3O/c1-15-6-3-4-7-19(15)25-14-17(13-24-10-5-11-24)21(23-25)16-8-9-20(26-2)18(22)12-16/h3-4,6-9,12,14H,5,10-11,13H2,1-2H3
• InChIKey: FOOFKJGYKONNNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azetidin-1-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-(azetidin-1-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazole
• Synonyms: 4-(1-azetidinylmethyl)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9400014
• LogD (pH = 7.4): 3.7056298
• Log P: 4.4204235
• Molar Refractivity: 102.3438 cm^3
• Polarizability: 40.466988 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.68
• LOG S: -3.9
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5