N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase ID: 406165
• Molecular Formular: C14H13N5O3S
• Molecular Mass: 331.34972
• Monoisotopic Mass: 331.0739103
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: O=C(c1n[nH]c2c1COCC2)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C14H13N5O3S/c20-13(12-8-7-21-4-3-9(8)17-18-12)15-6-11-16-14(22-19-11)10-2-1-5-23-10/h1-2,5H,3-4,6-7H2,(H,15,20)(H,17,18)
• InChIKey: YFLBJNSTVAYQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• Synonyms: N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6433525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9063591
• LogD (pH = 7.4): 0.88324445
• Log P: 0.9066644
• Molar Refractivity: 94.944 cm^3
• Polarizability: 31.034367 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.24
• LOG S: -2.72
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 4