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

• ChemBase ID: 727472
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCC1)C(=O)CCc1occc1
• Canonical SMILES: O=C(C1CCCN1C(=O)CCc1ccco1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H22N4O3/c26-20(11-10-18-4-2-15-28-18)24-13-1-5-19(24)21(27)23-16-6-8-17(9-7-16)25-14-3-12-22-25/h2-4,6-9,12,14-15,19H,1,5,10-11,13H2,(H,23,27)
• InChIKey: SDWYYIWVAOPNAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)propanoyl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[3-(furan-2-yl)propanoyl]-N-[4-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[3-(2-furyl)propanoyl]-N-[4-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3401165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2161117
• LogD (pH = 7.4): 2.2161682
• Log P: 2.2161689
• Molar Refractivity: 106.137 cm^3
• Polarizability: 40.274933 Å^3
• Polar Surface Area: 80.37 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: 2.6
• LOG S: -4.96
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 6