3-(propan-2-yl)-5-{1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

• ChemBase ID: 582030
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2ccc(n3cnnc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C18H20N6O2/c1-12(2)16-21-17(26-22-16)15-4-3-9-24(15)18(25)13-5-7-14(8-6-13)23-10-19-20-11-23/h5-8,10-12,15H,3-4,9H2,1-2H3
• InChIKey: ZVUNMQSCJZJTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7718205
• LogD (pH = 7.4): 1.7719547
• Log P: 1.7719563
• Molar Refractivity: 108.7622 cm^3
• Polarizability: 36.18045 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.02
• LOG S: -3.06
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4