5-[1-(1H-pyrazol-1-yl)ethyl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole

• ChemBase ID: 335901
• Molecular Formular: C12H12N4OS
• Molecular Mass: 260.31488
• Monoisotopic Mass: 260.07318202
• SMILES: c1(nc(no1)Cc1sccc1)C(n1nccc1)C
• Canonical SMILES: CC(c1onc(n1)Cc1cccs1)n1cccn1
• InChI: InChI=1S/C12H12N4OS/c1-9(16-6-3-5-13-16)12-14-11(15-17-12)8-10-4-2-7-18-10/h2-7,9H,8H2,1H3
• InChIKey: KHOVSNZOLLXYTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1H-pyrazol-1-yl)ethyl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[1-(pyrazol-1-yl)ethyl]-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• Synonyms: 5-[1-(1H-pyrazol-1-yl)ethyl]-3-(2-thienylmethyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7821941
• LogD (pH = 7.4): 2.7822993
• Log P: 2.7823007
• Molar Refractivity: 80.2472 cm^3
• Polarizability: 25.50542 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -2.29
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 4