1-[(2-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 749249
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: c1(nnn(c1)Cc1c(CN2C(=O)CCC2)cccc1)c1nccs1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1Cn1nnc(c1)c1nccs1
• InChI: InChI=1S/C17H17N5OS/c23-16-6-3-8-21(16)10-13-4-1-2-5-14(13)11-22-12-15(19-20-22)17-18-7-9-24-17/h1-2,4-5,7,9,12H,3,6,8,10-11H2
• InChIKey: AMGHMIIOFOVTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2-{[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]methyl}phenyl)methyl]pyrrolidin-2-one
• Synonyms: 1-(2-{[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}benzyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2093847
• LogD (pH = 7.4): 2.2094102
• Log P: 2.2094107
• Molar Refractivity: 113.5782 cm^3
• Polarizability: 35.385365 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -3.05
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5