1-[4-(1-benzyl-1H-1,2,4-triazol-5-yl)phenyl]pyrrolidin-2-one

• ChemBase ID: 671337
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: n1(c(ncn1)c1ccc(N2C(=O)CCC2)cc1)Cc1ccccc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)c1ncnn1Cc1ccccc1
• InChI: InChI=1S/C19H18N4O/c24-18-7-4-12-22(18)17-10-8-16(9-11-17)19-20-14-21-23(19)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14H,4,7,12-13H2
• InChIKey: ZZWJVQRWHXYGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-benzyl-1H-1,2,4-triazol-5-yl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[4-(2-benzyl-1,2,4-triazol-3-yl)phenyl]pyrrolidin-2-one
• Synonyms: 1-[4-(1-benzyl-1H-1,2,4-triazol-5-yl)phenyl]pyrrolidin-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.84
• LOG S: -3.95
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.7925246
• LogD (pH = 7.4): 2.792608
• Log P: 2.792609
• Molar Refractivity: 114.7239 cm^3
• Polarizability: 35.711685 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3