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

• ChemBase ID: 719526
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: N1(C(=O)c2cocc2)C(C(=O)Nc2ccc(n3nccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cocc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C19H18N4O3/c24-18(17-3-1-10-22(17)19(25)14-8-12-26-13-14)21-15-4-6-16(7-5-15)23-11-2-9-20-23/h2,4-9,11-13,17H,1,3,10H2,(H,21,24)
• InChIKey: NWUBJHZJEUPOBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.249476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0272841
• LogD (pH = 7.4): 2.0273404
• Log P: 2.0273411
• Molar Refractivity: 97.4531 cm^3
• Polarizability: 36.3898 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -4.28
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4