5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole

• ChemBase ID: 544385
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: n1c(c2ncn(c2)C)noc1c1c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Cn1cnc(c1)c1noc(n1)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C15H18N6O/c1-21-8-12(16-9-21)14-18-15(22-20-14)11-7-17-19-13(11)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H,17,19)
• InChIKey: FALZUQVKOKGPJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(1-methylimidazol-4-yl)-1,2,4-oxadiazole
• Synonyms: 5-(3-cyclohexyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-imidazol-4-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.814209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0652394
• LogD (pH = 7.4): 3.1186016
• Log P: 3.121012
• Molar Refractivity: 104.1474 cm^3
• Polarizability: 31.657969 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.25
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 3