(2S)-1-[2-(4-methoxyphenyl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 862484
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: N1(C(=O)Cc2ccc(cc2)OC)[C@H](C(=O)Nc2ccc(n3nccc3)cc2)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H24N4O3/c1-30-20-11-5-17(6-12-20)16-22(28)26-14-2-4-21(26)23(29)25-18-7-9-19(10-8-18)27-15-3-13-24-27/h3,5-13,15,21H,2,4,14,16H2,1H3,(H,25,29)/t21-/m0/s1
• InChIKey: HKQILXZOORYQLG-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(4-methoxyphenyl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[2-(4-methoxyphenyl)acetyl]-N-[4-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(4-methoxyphenyl)acetyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.340098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7095327
• LogD (pH = 7.4): 2.709589
• Log P: 2.7095897
• Molar Refractivity: 115.4543 cm^3
• Polarizability: 44.079243 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -4.01
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6