3-[(2-methylprop-2-en-1-yl)oxy]-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase ID: 491130
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(n[nH]c1CCNC(=O)c1cc(OCC(=C)C)ccc1)c1cnccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-14(2)13-27-17-7-3-5-15(11-17)20(26)22-10-8-18-23-19(25-24-18)16-6-4-9-21-12-16/h3-7,9,11-12H,1,8,10,13H2,2H3,(H,22,26)(H,23,24,25)
• InChIKey: GPGRFGLNXFHUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylprop-2-en-1-yl)oxy]-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide
• IUPAC Traditional name: 3-[(2-methylprop-2-en-1-yl)oxy]-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}benzamide
• Synonyms: 3-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9853463
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.61667
• LogD (pH = 7.4): 2.5276246
• Log P: 2.6248596
• Molar Refractivity: 114.6957 cm^3
• Polarizability: 39.542713 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -3.91
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 8