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

• ChemBase ID: 746193
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: n1(c(nc2c1cccc2)C(=O)C)CC(=O)Nc1nnn(c1)CC
• Canonical SMILES: CCn1nnc(c1)NC(=O)Cn1c(nc2c1cccc2)C(=O)C
• InChI: InChI=1S/C15H16N6O2/c1-3-20-8-13(18-19-20)17-14(23)9-21-12-7-5-4-6-11(12)16-15(21)10(2)22/h4-8H,3,9H2,1-2H3,(H,17,23)
• InChIKey: GUSLAUTWWZIOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.861862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3277597
• LogD (pH = 7.4): 1.3287505
• Log P: 1.3289074
• Molar Refractivity: 96.4296 cm^3
• Polarizability: 32.420124 Å^3
• Polar Surface Area: 94.7 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: 0.81
• LOG S: -2.17
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 5