(2S)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-3-phenylpropanamide

• ChemBase ID: 568113
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(C(=O)N[C@H](C(=O)N)Cc2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-3-9-21-12(2)14(11-19-21)17(23)20-15(16(18)22)10-13-7-5-4-6-8-13/h4-8,11,15H,3,9-10H2,1-2H3,(H2,18,22)(H,20,23)/t15-/m0/s1
• InChIKey: GCNDMRYZUBZAMJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-[(5-methyl-1-propylpyrazol-4-yl)formamido]-3-phenylpropanamide
• Synonyms: N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-L-phenylalaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.450401
• LogD (pH = 7.4): 1.4504445
• Log P: 1.4504452
• Molar Refractivity: 100.3785 cm^3
• Polarizability: 33.517807 Å^3
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.27
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 7