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

• ChemBase ID: 382724
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H22N4O2/c1-2-6-17(23)21-11-4-9-16(21)18(24)20-14-7-3-8-15(13-14)22-12-5-10-19-22/h3,5,7-8,10,12-13,16H,2,4,6,9,11H2,1H3,(H,20,24)
• InChIKey: PDHBDAWJPUJVHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butanoyl-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-butanoyl-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-butyryl-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): 2.1779685
• LogD (pH = 7.4): 2.1780243
• Log P: 2.1780257
• Molar Refractivity: 93.4971 cm^3
• Polarizability: 35.654358 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -4.35
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3