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

• ChemBase ID: 518312
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)Cc2ncccc2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)Cc1ccccn1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H21N5O2/c27-20(15-16-6-1-2-10-22-16)25-12-4-9-19(25)21(28)24-17-7-3-8-18(14-17)26-13-5-11-23-26/h1-3,5-8,10-11,13-14,19H,4,9,12,15H2,(H,24,28)
• InChIKey: SHAAGJPRLXLSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0081472
• LogD (pH = 7.4): 2.035083
• Log P: 2.035439
• Molar Refractivity: 106.4622 cm^3
• Polarizability: 40.665405 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.87
• LOG S: -4.99
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5