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

• ChemBase ID: 532150
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1nnc(o1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nnc(o1)C)CC(C)C
• InChI: InChI=1S/C14H21N5O2/c1-5-19-12(7-11(18-19)6-9(2)3)14(20)15-8-13-17-16-10(4)21-13/h7,9H,5-6,8H2,1-4H3,(H,15,20)
• InChIKey: RMSQWEZEBJMJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21778786
• LogD (pH = 7.4): 0.217868
• Log P: 0.21786912
• Molar Refractivity: 91.2365 cm^3
• Polarizability: 29.240448 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: 0.7
• LOG S: -1.92
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6