2-{1-benzyl-5-[3-(2-oxoimidazolidin-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase ID: 612585
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1(c(nc(n1)CC(=O)N)c1cc(N2C(=O)NCC2)ccc1)Cc1ccccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1cccc(c1)N1CCNC1=O)Cc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c21-17(27)12-18-23-19(26(24-18)13-14-5-2-1-3-6-14)15-7-4-8-16(11-15)25-10-9-22-20(25)28/h1-8,11H,9-10,12-13H2,(H2,21,27)(H,22,28)
• InChIKey: ZUMYNDNHUARILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-benzyl-5-[3-(2-oxoimidazolidin-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC Traditional name: 2-{1-benzyl-5-[3-(2-oxoimidazolidin-1-yl)phenyl]-1,2,4-triazol-3-yl}acetamide
• Synonyms: 2-{1-benzyl-5-[3-(2-oxoimidazolidin-1-yl)phenyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.366722
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9652268
• LogD (pH = 7.4): 1.9652474
• Log P: 1.9652476
• Molar Refractivity: 126.2237 cm^3
• Polarizability: 39.896935 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.52
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 6