1-[(2E)-3-phenylprop-2-en-1-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 321641
• Molecular Formular: C21H19N7O
• Molecular Mass: 385.42186
• Monoisotopic Mass: 385.16510826
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C21H19N7O/c29-21(23-13-18-10-4-5-11-20(18)28-16-22-15-24-28)19-14-27(26-25-19)12-6-9-17-7-2-1-3-8-17/h1-11,14-16H,12-13H2,(H,23,29)/b9-6+
• InChIKey: LRPOPGKOVMMBGO-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[(2E)-3-phenyl-2-propen-1-yl]-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.665674
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9384599
• LogD (pH = 7.4): 2.9385355
• Log P: 2.9385574
• Molar Refractivity: 124.0011 cm^3
• Polarizability: 41.678555 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.62
• LOG S: -5.57
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 7