N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 459941
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)C)CC)[nH]nnc1
• Canonical SMILES: CCN(C(=O)c1cnn[nH]1)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C15H18N6O/c1-3-21(15(22)13-9-16-20-19-13)7-6-14-17-11-5-4-10(2)8-12(11)18-14/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18)(H,16,19,20)
• InChIKey: JGWCUIUOZJRDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.2954364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7771432
• LogD (pH = 7.4): 0.1672874
• Log P: 0.87449384
• Molar Refractivity: 84.191 cm^3
• Polarizability: 32.138184 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.26
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5