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

• ChemBase ID: 738138
• Molecular Formular: C15H17N5O3S
• Molecular Mass: 347.39218
• Monoisotopic Mass: 347.10521043
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C15H17N5O3S/c1-9-3-4-12(24-9)10-7-11(19-18-10)15(21)16-6-5-14-17-13(8-22-2)20-23-14/h3-4,7H,5-6,8H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: QXLJXZGNCJIVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.994404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7120625
• LogD (pH = 7.4): 1.7016009
• Log P: 1.7122025
• Molar Refractivity: 90.6413 cm^3
• Polarizability: 34.18931 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.33
• LOG S: -3.33
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 7