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

• ChemBase ID: 761660
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: N1(C(=O)c2cocc2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cocc1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H18N4O3/c24-18(17-6-2-9-22(17)19(25)14-7-11-26-13-14)21-15-4-1-5-16(12-15)23-10-3-8-20-23/h1,3-5,7-8,10-13,17H,2,6,9H2,(H,21,24)
• InChIKey: KDMAZBNBGHCCMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(furan-3-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(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): 2.0272841
• LogD (pH = 7.4): 2.0273397
• Log P: 2.0273411
• Molar Refractivity: 97.4531 cm^3
• Polarizability: 36.391575 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: -4.26
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4