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

• ChemBase ID: 748703
• Molecular Formular: C14H15N5O4
• Molecular Mass: 317.3
• Monoisotopic Mass: 317.11240399
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C14H15N5O4/c1-8-3-4-11(22-8)9-5-10(18-17-9)14(20)15-6-12-16-13(7-21-2)23-19-12/h3-5H,6-7H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: BEUQFGAQXKXDEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.688423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42023402
• LogD (pH = 7.4): 0.39933896
• Log P: 0.42050886
• Molar Refractivity: 81.5363 cm^3
• Polarizability: 30.587305 Å^3
• Polar Surface Area: 119.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.36
• LOG S: -2.52
• Polar Surface Area: 119.07 Å^2
• Rotatable Bonds: 6