1-[5-(3-benzyl-1H-1,2,4-triazol-5-yl)-2-methylphenyl]imidazolidin-2-one

• ChemBase ID: 646906
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1c([nH]nc1Cc1ccccc1)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-13-7-8-15(12-16(13)24-10-9-20-19(24)25)18-21-17(22-23-18)11-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,20,25)(H,21,22,23)
• InChIKey: PQRBXFGXGSZERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9802136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4677336
• LogD (pH = 7.4): 3.3710282
• Log P: 3.4691985
• Molar Refractivity: 107.9919 cm^3
• Polarizability: 36.763268 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.91
• LOG S: -4.12
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4