(2S)-1-[2-(2-fluorophenyl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 497231
• Molecular Formular: C22H21FN4O2
• Molecular Mass: 392.4261432
• Monoisotopic Mass: 392.16485415
• SMILES: N1(C(=O)Cc2c(F)cccc2)[C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)Cc1ccccc1F)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C22H21FN4O2/c23-19-9-2-1-6-16(19)14-21(28)26-12-4-10-20(26)22(29)25-17-7-3-8-18(15-17)27-13-5-11-24-27/h1-3,5-9,11,13,15,20H,4,10,12,14H2,(H,25,29)/t20-/m0/s1
• InChIKey: JLLQCWGGEUDUGZ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(2-fluorophenyl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[2-(2-fluorophenyl)acetyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(2-fluorophenyl)acetyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0099058
• LogD (pH = 7.4): 3.0099616
• Log P: 3.009963
• Molar Refractivity: 109.2075 cm^3
• Polarizability: 41.2236 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.31
• LOG S: -4.03
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5