3-[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-phenylpropan-1-one

• ChemBase ID: 336519
• Molecular Formular: C20H18FN3O
• Molecular Mass: 335.3748232
• Monoisotopic Mass: 335.14339043
• SMILES: n1(nc(nc1CCC(=O)c1ccccc1)C1CC1)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccccc1)CCc1nc(nn1c1ccccc1F)C1CC1
• InChI: InChI=1S/C20H18FN3O/c21-16-8-4-5-9-17(16)24-19(22-20(23-24)15-10-11-15)13-12-18(25)14-6-2-1-3-7-14/h1-9,15H,10-13H2
• InChIKey: AEHFBNKDOUIQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-phenylpropan-1-one
• IUPAC Traditional name: 3-[5-cyclopropyl-2-(2-fluorophenyl)-1,2,4-triazol-3-yl]-1-phenylpropan-1-one
• Synonyms: 3-[3-cyclopropyl-1-(2-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-phenylpropan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.590632
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3335733
• LogD (pH = 7.4): 4.333595
• Log P: 4.3335953
• Molar Refractivity: 94.9849 cm^3
• Polarizability: 36.06369 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.87
• LOG S: -4.95
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 6