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

• ChemBase ID: 432491
• Molecular Formular: C14H16N6O3
• Molecular Mass: 316.31524
• Monoisotopic Mass: 316.1283884
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C14H16N6O3/c1-20-5-3-4-11(20)9-6-10(18-17-9)14(21)15-7-12-16-13(8-22-2)23-19-12/h3-6H,7-8H2,1-2H3,(H,15,21)(H,17,18)
• InChIKey: ARNUHWCUOHEZQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.369559
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34343565
• LogD (pH = 7.4): 0.33900094
• Log P: 0.34350356
• Molar Refractivity: 83.5287 cm^3
• Polarizability: 31.3663 Å^3
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.99
• LOG S: -1.97
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 6