3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 547075
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: n1[nH]c(c(c1CCC(=O)NCc1c(F)cccc1)C)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C15H18FN3O/c1-10-11(2)18-19-14(10)7-8-15(20)17-9-12-5-3-4-6-13(12)16/h3-6H,7-9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: OCMSTOMWLCWWBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.682286
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.230315
• LogD (pH = 7.4): 2.230551
• Log P: 2.2305539
• Molar Refractivity: 76.969 cm^3
• Polarizability: 28.498678 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.94
• LOG S: -2.87
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5