5-{1-[(1-benzyl-1H-imidazol-2-yl)methyl]pyrrolidin-2-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 563567
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c(onc1C(C)C)C1N(Cc2n(ccn2)Cc2ccccc2)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-15(2)19-22-20(26-23-19)17-9-6-11-24(17)14-18-21-10-12-25(18)13-16-7-4-3-5-8-16/h3-5,7-8,10,12,15,17H,6,9,11,13-14H2,1-2H3
• InChIKey: KEBCPMXRZNOFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.184938
• LogD (pH = 7.4): 3.816202
• Log P: 3.8371482
• Molar Refractivity: 102.0596 cm^3
• Polarizability: 38.645325 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.68
• LOG S: -3.04
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6