1-(2-fluorobenzoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 648229
• Molecular Formular: C21H19FN4O2
• Molecular Mass: 378.3995632
• Monoisotopic Mass: 378.14920409
• SMILES: C(=O)(N1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccccc1F)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H19FN4O2/c22-18-9-2-1-8-17(18)21(28)25-12-4-10-19(25)20(27)24-15-6-3-7-16(14-15)26-13-5-11-23-26/h1-3,5-9,11,13-14,19H,4,10,12H2,(H,24,27)
• InChIKey: OPLWSPAHWGOZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0297406
• LogD (pH = 7.4): 3.0297961
• Log P: 3.0297976
• Molar Refractivity: 105.1561 cm^3
• Polarizability: 39.175167 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -5.84
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4