(2S)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamido]-3-phenylpropanamide

• ChemBase ID: 559489
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(c([nH]nc1C)C)CC(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n[nH]c1C)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-10-13(11(2)20-19-10)9-15(21)18-14(16(17)22)8-12-6-4-3-5-7-12/h3-7,14H,8-9H2,1-2H3,(H2,17,22)(H,18,21)(H,19,20)/t14-/m0/s1
• InChIKey: MXUUEAOTILWPLI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamido]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamido]-3-phenylpropanamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.515684
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5558956
• LogD (pH = 7.4): 0.5589325
• Log P: 0.5589743
• Molar Refractivity: 84.5328 cm^3
• Polarizability: 31.885286 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: 1.09
• LOG S: -2.32
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 6