N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 828202
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(CCCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCCN(C(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-16-10-11-20(17(2)14-16)27-13-7-12-24(3)21(26)19-15-25(23-22-19)18-8-5-4-6-9-18/h4-6,8-11,14-15H,7,12-13H2,1-3H3
• InChIKey: VHSQTVWLNRHLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(2,4-dimethylphenoxy)propyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.092883
• LogD (pH = 7.4): 4.0928836
• Log P: 4.0928836
• Molar Refractivity: 106.7765 cm^3
• Polarizability: 40.536205 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.19
• LOG S: -4.58
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7