(2S)-3-phenyl-2-{[3-(1H-pyrazol-4-yl)phenyl]formamido}propanamide

• ChemBase ID: 555828
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: C(=O)(N[C@H](C(=O)N)Cc1ccccc1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1cccc(c1)c1c[nH]nc1)Cc1ccccc1
• InChI: InChI=1S/C19H18N4O2/c20-18(24)17(9-13-5-2-1-3-6-13)23-19(25)15-8-4-7-14(10-15)16-11-21-22-12-16/h1-8,10-12,17H,9H2,(H2,20,24)(H,21,22)(H,23,25)/t17-/m0/s1
• InChIKey: NWLLOUURKXSWFS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-{[3-(1H-pyrazol-4-yl)phenyl]formamido}propanamide
• IUPAC Traditional name: (2S)-3-phenyl-2-{[3-(1H-pyrazol-4-yl)phenyl]formamido}propanamide
• Synonyms: N-[3-(1H-pyrazol-4-yl)benzoyl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405589
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.89502
• LogD (pH = 7.4): 1.8951018
• Log P: 1.8951029
• Molar Refractivity: 95.8764 cm^3
• Polarizability: 37.24576 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.25
• LOG S: -3.56
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 6