2-(2H-1,2,3-benzotriazol-2-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase ID: 545311
• Molecular Formular: C14H17N7O
• Molecular Mass: 299.33108
• Monoisotopic Mass: 299.1494582
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Cn1nc2c(n1)cccc2)C
• InChI: InChI=1S/C14H17N7O/c1-3-20-14(15-9-16-20)10(2)17-13(22)8-21-18-11-6-4-5-7-12(11)19-21/h4-7,9-10H,3,8H2,1-2H3,(H,17,22)
• InChIKey: ARAXSDPYQZOFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.348499
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8458125
• LogD (pH = 7.4): 0.84584725
• Log P: 0.8458521
• Molar Refractivity: 103.6593 cm^3
• Polarizability: 31.469421 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: 1.27
• LOG S: -2.47
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5