N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 791036
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H26N6O2/c1-4-6-11-16-23-25(19(27)24(16)5-2)12-17(26)20-13(3)18-21-14-9-7-8-10-15(14)22-18/h7-10,13H,4-6,11-12H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: ZXFFOHUYZBQVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)acetamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.391935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2717476
• LogD (pH = 7.4): 2.3797307
• Log P: 2.3813536
• Molar Refractivity: 101.684 cm^3
• Polarizability: 40.292595 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.75
• Polar Surface Area: 97.6 Å^2
• Rotatable Bonds: 8