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

• ChemBase ID: 705633
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(Nc1cc(n2nccc2)ccc1)C1N(C/C=C/c2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C/C=C/c1ccco1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H22N4O2/c26-21(23-17-6-1-7-18(16-17)25-14-5-11-22-25)20-10-3-13-24(20)12-2-8-19-9-4-15-27-19/h1-2,4-9,11,14-16,20H,3,10,12-13H2,(H,23,26)/b8-2+
• InChIKey: NBBXKVTVPDJPIX-KRXBUXKQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167691
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8792133
• LogD (pH = 7.4): 3.1027558
• Log P: 3.2006624
• Molar Refractivity: 107.3201 cm^3
• Polarizability: 40.427708 Å^3
• Polar Surface Area: 63.3 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: 3.71
• LOG S: -4.73
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6