1-[(4-fluorophenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 452960
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(cc1)F)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21FN4O/c22-17-9-7-16(8-10-17)15-25-12-2-6-20(25)21(27)24-18-4-1-5-19(14-18)26-13-3-11-23-26/h1,3-5,7-11,13-14,20H,2,6,12,15H2,(H,24,27)
• InChIKey: VKCRUHLTKVLSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(4-fluorobenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0222807
• LogD (pH = 7.4): 3.4804902
• Log P: 3.673202
• Molar Refractivity: 104.827 cm^3
• Polarizability: 39.688328 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.14
• LOG S: -4.68
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5