N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 317393
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(c2cc(C(=O)N(Cc3cc(OCC=C)ccc3)CC)ccn2)cnnc1
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1ccnc(c1)n1cnnc1)CC
• InChI: InChI=1S/C20H21N5O2/c1-3-10-27-18-7-5-6-16(11-18)13-24(4-2)20(26)17-8-9-21-19(12-17)25-14-22-23-15-25/h3,5-9,11-12,14-15H,1,4,10,13H2,2H3
• InChIKey: NEBLHQIGCCRFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-[3-(allyloxy)benzyl]-N-ethyl-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1052876
• LogD (pH = 7.4): 2.105592
• Log P: 2.1055958
• Molar Refractivity: 116.2381 cm^3
• Polarizability: 38.878273 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