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

• ChemBase ID: 633179
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)C2CCC2)C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCC1)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H22N4O2/c24-18(17-9-3-11-22(17)19(25)14-5-1-6-14)21-15-7-2-8-16(13-15)23-12-4-10-20-23/h2,4,7-8,10,12-14,17H,1,3,5-6,9,11H2,(H,21,24)
• InChIKey: YMSHDXGZDRLGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2572289
• LogD (pH = 7.4): 2.2572846
• Log P: 2.257286
• Molar Refractivity: 96.2694 cm^3
• Polarizability: 36.76801 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -4.52
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4