1-(2,5-dimethylfuran-3-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 528739
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(n4nccc4)ccc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cc(oc1C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H22N4O3/c1-14-12-18(15(2)28-14)21(27)24-10-4-8-19(24)20(26)23-16-6-3-7-17(13-16)25-11-5-9-22-25/h3,5-7,9,11-13,19H,4,8,10H2,1-2H3,(H,23,26)
• InChIKey: SKIISGIXPUQRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylfuran-3-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(2,5-dimethylfuran-3-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(2,5-dimethyl-3-furoyl)-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): 2.4264066
• LogD (pH = 7.4): 2.4264624
• Log P: 2.4264638
• Molar Refractivity: 107.7525 cm^3
• Polarizability: 39.91757 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: 3.07
• LOG S: -5.81
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4