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

• ChemBase ID: 324566
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N4O2/c1-2-3-10-18(24)22-12-5-9-17(22)19(25)21-15-7-4-8-16(14-15)23-13-6-11-20-23/h2,4,6-8,11,13-14,17H,1,3,5,9-10,12H2,(H,21,25)
• InChIKey: FWNNMRRARPSWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pent-4-enoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(pent-4-enoyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(4-pentenoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3185492
• LogD (pH = 7.4): 2.318605
• Log P: 2.3186064
• Molar Refractivity: 98.1422 cm^3
• Polarizability: 37.254105 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -4.6
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6