4-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazole-5-carbonyl]morpholine

• ChemBase ID: 744613
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(n(nc(n1)c1ccccc1)c1ncccc1C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc(nn1c1ncccc1C)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C19H19N5O2/c1-14-6-5-9-20-17(14)24-18(19(25)23-10-12-26-13-11-23)21-16(22-24)15-7-3-2-4-8-15/h2-9H,10-13H2,1H3
• InChIKey: PEAUHOKUAZWYSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazole-5-carbonyl]morpholine
• IUPAC Traditional name: 4-[2-(3-methylpyridin-2-yl)-5-phenyl-1,2,4-triazole-3-carbonyl]morpholine
• Synonyms: 4-{[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]carbonyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9230828
• LogD (pH = 7.4): 2.9231293
• Log P: 2.9231298
• Molar Refractivity: 109.6262 cm^3
• Polarizability: 37.173416 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -3.21
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3