2-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 315019
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: C(=O)(N1C(c2noc(c2)C(C)C)CCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-14(2)19-13-17(23-27-19)18-5-3-11-24(18)20(26)22-15-6-8-16(9-7-15)25-12-4-10-21-25/h4,6-10,12-14,18H,3,5,11H2,1-2H3,(H,22,26)
• InChIKey: OPUBFGWDVHRLLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(propan-2-yl)-1,2-oxazol-3-yl]-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(5-isopropyl-1,2-oxazol-3-yl)-N-[4-(pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: 2-(5-isopropylisoxazol-3-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.529277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.285824
• LogD (pH = 7.4): 3.2858813
• Log P: 3.285882
• Molar Refractivity: 104.7168 cm^3
• Polarizability: 39.236706 Å^3
• Polar Surface Area: 76.19 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: 2.01
• LOG S: -3.58
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4