N-(2-propyl-2H-1,2,3-triazol-4-yl)-2-(1H-1,2,3-triazol-1-yl)acetamide

• ChemBase ID: 651133
• Molecular Formular: C9H13N7O
• Molecular Mass: 235.24582
• Monoisotopic Mass: 235.11815807
• SMILES: n1c(cnn1CCC)NC(=O)Cn1nncc1
• Canonical SMILES: CCCn1nc(cn1)NC(=O)Cn1ccnn1
• InChI: InChI=1S/C9H13N7O/c1-2-4-16-11-6-8(13-16)12-9(17)7-15-5-3-10-14-15/h3,5-6H,2,4,7H2,1H3,(H,12,13,17)
• InChIKey: YMOYFFIOEYKPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-propyl-2H-1,2,3-triazol-4-yl)-2-(1H-1,2,3-triazol-1-yl)acetamide
• IUPAC Traditional name: N-(2-propyl-1,2,3-triazol-4-yl)-2-(1,2,3-triazol-1-yl)acetamide
• Synonyms: N-(2-propyl-2H-1,2,3-triazol-4-yl)-2-(1H-1,2,3-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15845403
• LogD (pH = 7.4): 0.15830827
• Log P: 0.15846306
• Molar Refractivity: 85.0984 cm^3
• Polarizability: 22.218647 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.15
• LOG S: -2.1
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5