5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 770285
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1c(onc1C(C)C)C1N(Cc2ncc[nH]2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H19N5O/c1-9(2)12-16-13(19-17-12)10-4-3-7-18(10)8-11-14-5-6-15-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,14,15)
• InChIKey: SZYUGNUTBCGKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1525642
• LogD (pH = 7.4): 1.846876
• Log P: 1.8757203
• Molar Refractivity: 72.5503 cm^3
• Polarizability: 27.313154 Å^3
• Polar Surface Area: 70.84 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: 0.75
• LOG S: -0.73
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4