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

• ChemBase ID: 763886
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H23FN4O2/c1-29-19-10-5-16(20(23)14-19)15-26-12-2-4-21(26)22(28)25-17-6-8-18(9-7-17)27-13-3-11-24-27/h3,5-11,13-14,21H,2,4,12,15H2,1H3,(H,25,28)
• InChIKey: YVWAPUXKEFCLDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(2-fluoro-4-methoxyphenyl)methyl]-N-[4-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(2-fluoro-4-methoxybenzyl)-N-[4-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4476624
• LogD (pH = 7.4): 3.4605227
• Log P: 3.5155308
• Molar Refractivity: 111.2902 cm^3
• Polarizability: 42.207176 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.2
• LOG S: -4.38
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5