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

• ChemBase ID: 531951
• Molecular Formular: C14H15N5O2S
• Molecular Mass: 317.3662
• Monoisotopic Mass: 317.09464575
• SMILES: c1(cn(nc1)CC)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C14H15N5O2S/c1-2-19-9-10(7-16-19)14(20)15-8-13-17-12(18-21-13)6-11-4-3-5-22-11/h3-5,7,9H,2,6,8H2,1H3,(H,15,20)
• InChIKey: NHFAYVOPBDIYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.957475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6208354
• LogD (pH = 7.4): 1.6208471
• Log P: 1.6208484
• Molar Refractivity: 94.477 cm^3
• Polarizability: 30.249826 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: 0.91
• LOG S: -2.29
• Polar Surface Area: 85.84 Å^2
• Rotatable Bonds: 6