1-[(2,3-difluorophenyl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 631682
• Molecular Formular: C22H22F2N4O
• Molecular Mass: 396.4330864
• Monoisotopic Mass: 396.17616778
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3c(c(F)ccc3)F)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccc(c1F)F)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H22F2N4O/c1-15-25-11-13-28(15)18-9-7-17(8-10-18)26-22(29)20-6-3-12-27(20)14-16-4-2-5-19(23)21(16)24/h2,4-5,7-11,13,20H,3,6,12,14H2,1H3,(H,26,29)
• InChIKey: GLGDWKIXYAZIFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(2,3-difluorobenzyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.551133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.85196
• LogD (pH = 7.4): 3.4530327
• Log P: 3.6163146
• Molar Refractivity: 119.0708 cm^3
• Polarizability: 41.126247 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: 4.06
• LOG S: -4.92
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5