N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 654968
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(c2nc(C(=O)N(Cc3c(OCC=C)cccc3)CC)ccc2)cnnc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)c1cccc(n1)n1cnnc1)CC
• InChI: InChI=1S/C20H21N5O2/c1-3-12-27-18-10-6-5-8-16(18)13-24(4-2)20(26)17-9-7-11-19(23-17)25-14-21-22-15-25/h3,5-11,14-15H,1,4,12-13H2,2H3
• InChIKey: CXENVVKUKOBVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-ethyl-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-[2-(allyloxy)benzyl]-N-ethyl-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4913445
• LogD (pH = 7.4): 2.4914448
• Log P: 2.491446
• Molar Refractivity: 115.8661 cm^3
• Polarizability: 38.88356 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -3.12
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 8