(2S)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-phenylpropanamide

• ChemBase ID: 604278
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@H](Cc1ccccc1)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O/c20-16-8-6-14(7-9-16)18-15(12-23-24-18)11-22-17(19(21)25)10-13-4-2-1-3-5-13/h1-9,12,17,22H,10-11H2,(H2,21,25)(H,23,24)/t17-/m0/s1
• InChIKey: HWGCJOSNOHIRDJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-phenylpropanamide
• Synonyms: (2S)-2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471121
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.23376875
• LogD (pH = 7.4): 1.9494863
• Log P: 2.9076877
• Molar Refractivity: 94.9937 cm^3
• Polarizability: 37.423706 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.16
• LOG S: -3.51
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 7