(2S)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 702982
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: n1c(noc1CC(C)C)CN1[C@H](C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCC[C@H]1C(=O)Nc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C21H26N6O2/c1-15(2)12-20-24-19(25-29-20)14-26-10-4-8-18(26)21(28)23-16-6-3-7-17(13-16)27-11-5-9-22-27/h3,5-7,9,11,13,15,18H,4,8,10,12,14H2,1-2H3,(H,23,28)/t18-/m0/s1
• InChIKey: SAVNNMWGJNQHMW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.167611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2082312
• LogD (pH = 7.4): 3.33764
• Log P: 3.3395672
• Molar Refractivity: 112.9546 cm^3
• Polarizability: 42.440918 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -3.66
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7