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

• ChemBase ID: 756448
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1ccc(cc1)c1noc(n1)C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)9-16-10-17(24(4)22-16)19(25)20-11-14-5-7-15(8-6-14)18-21-13(3)26-23-18/h5-8,10,12H,9,11H2,1-4H3,(H,20,25)
• InChIKey: PWGGAQSHKDQGOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8922143
• LogD (pH = 7.4): 2.8923006
• Log P: 2.8923018
• Molar Refractivity: 122.2625 cm^3
• Polarizability: 37.611103 Å^3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -4.3
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6