1-[(2-methylphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 673281
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C16H20N6O2/c1-12-4-2-3-5-13(12)10-22-11-14(19-20-22)15(23)17-6-8-21-9-7-18-16(21)24/h2-5,11H,6-10H2,1H3,(H,17,23)(H,18,24)
• InChIKey: DCLMAIMHKVPQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-methylbenzyl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.690432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6824353
• LogD (pH = 7.4): 0.68241596
• Log P: 0.6824357
• Molar Refractivity: 100.47 cm^3
• Polarizability: 33.102226 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.41
• LOG S: -4.26
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6