N-(1H-1,3-benzodiazol-2-yl)-2-{[1-(1H-1,2,4-triazol-5-yl)ethyl]amino}acetamide

• ChemBase ID: 431934
• Molecular Formular: C13H15N7O
• Molecular Mass: 285.3045
• Monoisotopic Mass: 285.13380814
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CNC(c1ncn[nH]1)C
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C13H15N7O/c1-8(12-15-7-16-20-12)14-6-11(21)19-13-17-9-4-2-3-5-10(9)18-13/h2-5,7-8,14H,6H2,1H3,(H,15,16,20)(H2,17,18,19,21)
• InChIKey: KPPHADPFWGQOBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.216602
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.11644839
• LogD (pH = 7.4): 0.5855599
• Log P: 0.6739831
• Molar Refractivity: 78.7341 cm^3
• Polarizability: 30.259993 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.61
• LOG S: -1.8
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 5