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

• ChemBase ID: 474184
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: N1(C(=O)c2occc2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccco1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H18N4O3/c24-18(16-7-2-10-22(16)19(25)17-8-3-12-26-17)21-14-5-1-6-15(13-14)23-11-4-9-20-23/h1,3-6,8-9,11-13,16H,2,7,10H2,(H,21,24)
• InChIKey: XUTSTVDSYGKQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.144151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9472853
• LogD (pH = 7.4): 1.9473408
• Log P: 1.9473424
• Molar Refractivity: 97.3306 cm^3
• Polarizability: 36.39496 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: -5.0
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 4