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

• ChemBase ID: 563353
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: c1(c2nc(no2)CCC)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: CCCc1noc(n1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C13H15N5O/c1-3-5-12-14-13(19-17-12)10-8-9(15-16-10)11-6-4-7-18(11)2/h4,6-8H,3,5H2,1-2H3,(H,15,16)
• InChIKey: FTFBZSLDHRORMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-3-propyl-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[5-(1-methylpyrrol-2-yl)-2H-pyrazol-3-yl]-3-propyl-1,2,4-oxadiazole
• Synonyms: 5-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]-3-propyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.093855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7880259
• LogD (pH = 7.4): 2.779685
• Log P: 2.788139
• Molar Refractivity: 83.4901 cm^3
• Polarizability: 28.387995 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -2.75
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4