4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide

• ChemBase ID: 785555
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2c(n3ncnc3)cccc2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C20H20N6O2/c1-14-6-7-15(10-18(14)25-9-8-22-20(25)28)19(27)23-11-16-4-2-3-5-17(16)26-13-21-12-24-26/h2-7,10,12-13H,8-9,11H2,1H3,(H,22,28)(H,23,27)
• InChIKey: TVAGDTVWPGJKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• IUPAC Traditional name: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}benzamide
• Synonyms: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.775474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5050402
• LogD (pH = 7.4): 1.5051364
• Log P: 1.5051376
• Molar Refractivity: 106.806 cm^3
• Polarizability: 39.685085 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.7
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5