3-[(methylsulfanyl)methyl]-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1,2,4-oxadiazole

• ChemBase ID: 318192
• Molecular Formular: C10H14N4OS
• Molecular Mass: 238.30936
• Monoisotopic Mass: 238.08883209
• SMILES: c1(c2nc(no2)CSC)cn(nc1)C(C)C
• Canonical SMILES: CSCc1noc(n1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C10H14N4OS/c1-7(2)14-5-8(4-11-14)10-12-9(6-16-3)13-15-10/h4-5,7H,6H2,1-3H3
• InChIKey: YXIOZEDMFSECDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-isopropylpyrazol-4-yl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-(1-isopropyl-1H-pyrazol-4-yl)-3-[(methylthio)methyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0116966
• LogD (pH = 7.4): 2.0117095
• Log P: 2.0117095
• Molar Refractivity: 86.9511 cm^3
• Polarizability: 24.741735 Å^3
• Polar Surface Area: 56.74 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.85
• LOG S: -2.52
• Polar Surface Area: 56.74 Å^2