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

• ChemBase ID: 435542
• Molecular Formular: C9H12N6O
• Molecular Mass: 220.23118
• Monoisotopic Mass: 220.10725903
• SMILES: n1c(cnn1CC)NC(=O)Cn1cncc1
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1cncc1
• InChI: InChI=1S/C9H12N6O/c1-2-15-11-5-8(13-15)12-9(16)6-14-4-3-10-7-14/h3-5,7H,2,6H2,1H3,(H,12,13,16)
• InChIKey: CFLJJDKVUQXCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.845525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8296449
• LogD (pH = 7.4): -0.36535794
• Log P: -0.3058375
• Molar Refractivity: 71.1655 cm^3
• Polarizability: 21.222376 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.49
• LOG S: -1.26
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4