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

• ChemBase ID: 331588
• Molecular Formular: C17H19ClN6O
• Molecular Mass: 358.82536
• Monoisotopic Mass: 358.13088694
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H19ClN6O/c1-3-23-9-8-19-16(23)12-22(2)17(25)15-11-24(21-20-15)10-13-6-4-5-7-14(13)18/h4-9,11H,3,10,12H2,1-2H3
• InChIKey: SXLQNSFZGKRSDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7579697
• LogD (pH = 7.4): 2.2755873
• Log P: 2.2922442
• Molar Refractivity: 107.7753 cm^3
• Polarizability: 36.06425 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.44
• LOG S: -3.57
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5