(2S)-2-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]formamido}-3-phenylpropanamide

• ChemBase ID: 854275
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-27-15-9-7-14(8-10-15)16-12-18(24-23-16)20(26)22-17(19(21)25)11-13-5-3-2-4-6-13/h2-10,12,17H,11H2,1H3,(H2,21,25)(H,22,26)(H,23,24)/t17-/m0/s1
• InChIKey: INSQICIZWXZTNT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.447543
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0432134
• LogD (pH = 7.4): 2.0395026
• Log P: 2.043283
• Molar Refractivity: 101.8451 cm^3
• Polarizability: 39.764374 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -3.12
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7