N-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 697212
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C20H21N5O/c1-2-24(15-18-10-12-21-13-11-18)20(26)19-16-25(23-22-19)14-6-9-17-7-4-3-5-8-17/h3-13,16H,2,14-15H2,1H3/b9-6+
• InChIKey: FOJIGBGNULXTBO-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-ethyl-1-[(2E)-3-phenyl-2-propen-1-yl]-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7924695
• LogD (pH = 7.4): 2.9004507
• Log P: 2.9020703
• Molar Refractivity: 113.9537 cm^3
• Polarizability: 38.26872 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.03
• LOG S: -1.31
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7