2-(2H-1,2,3-benzotriazol-2-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 782333
• Molecular Formular: C19H17N7O2
• Molecular Mass: 375.38398
• Monoisotopic Mass: 375.14437282
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C(c2nc(no2)c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H17N7O2/c27-17(12-26-22-13-6-1-2-7-14(13)23-26)25-11-5-9-16(25)19-21-18(24-28-19)15-8-3-4-10-20-15/h1-4,6-8,10,16H,5,9,11-12H2
• InChIKey: QOXAOOKVBAADME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 2-(2-oxo-2-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}ethyl)-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5488358
• LogD (pH = 7.4): 2.548836
• Log P: 2.548836
• Molar Refractivity: 122.0206 cm^3
• Polarizability: 39.395306 Å^3
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.28
• LOG S: -3.88
• Polar Surface Area: 102.83 Å^2
• Rotatable Bonds: 4