4-{3-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-yl}morpholine

• ChemBase ID: 831601
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)c1c(N2CCOCC2)nccc1
• Canonical SMILES: CC(Cc1nn(c(n1)c1cccnc1N1CCOCC1)c1ccccn1)C
• InChI: InChI=1S/C20H24N6O/c1-15(2)14-17-23-20(26(24-17)18-7-3-4-8-21-18)16-6-5-9-22-19(16)25-10-12-27-13-11-25/h3-9,15H,10-14H2,1-2H3
• InChIKey: ABGCGGAFVWOGGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyridin-2-yl}morpholine
• IUPAC Traditional name: 4-{3-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]pyridin-2-yl}morpholine
• Synonyms: 4-[3-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyridin-2-yl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7262132
• LogD (pH = 7.4): 3.9562957
• Log P: 3.9602435
• Molar Refractivity: 116.9126 cm^3
• Polarizability: 40.084522 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.1
• LOG S: -4.5
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 5