5-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 655011
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-12(2)17-23-19(27-24-17)15-10-7-11-25(15)20(26)16-13(3)21-18(22-16)14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10-11H2,1-3H3,(H,21,22)
• InChIKey: QOKGWKAJYTXUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-isopropyl-5-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• Synonyms: 3-isopropyl-5-{1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.548942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6149592
• LogD (pH = 7.4): 3.6208372
• Log P: 3.6211808
• Molar Refractivity: 113.4317 cm^3
• Polarizability: 38.803825 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.51
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4