6-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase ID: 614889
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)c1[nH]c(=O)ccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)c1cccc(=O)[nH]1)C
• InChI: InChI=1S/C16H17N5O/c1-11(2)10-13-19-16(12-6-5-8-15(22)18-12)21(20-13)14-7-3-4-9-17-14/h3-9,11H,10H2,1-2H3,(H,18,22)
• InChIKey: RDEQNJPVLXRRQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• Synonyms: 6-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.330703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2228224
• LogD (pH = 7.4): 2.2223892
• Log P: 2.2228546
• Molar Refractivity: 87.2989 cm^3
• Polarizability: 31.523016 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -2.85
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4