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

• ChemBase ID: 373006
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: n1c(noc1CCn1nc(cc1)C)Cc1cscc1
• Canonical SMILES: Cc1ccn(n1)CCc1onc(n1)Cc1cscc1
• InChI: InChI=1S/C13H14N4OS/c1-10-2-5-17(15-10)6-3-13-14-12(16-18-13)8-11-4-7-19-9-11/h2,4-5,7,9H,3,6,8H2,1H3
• InChIKey: IKUSKSRFJFTNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.474641
• LogD (pH = 7.4): 2.4757028
• Log P: 2.4757164
• Molar Refractivity: 85.2601 cm^3
• Polarizability: 27.182482 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -2.84
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 5