1-{3-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 680359
• Molecular Formular: C14H16N6O
• Molecular Mass: 284.31644
• Monoisotopic Mass: 284.13855916
• SMILES: c1(nnn(c1)CCCn1c(=O)cccc1C)c1ncc[nH]1
• Canonical SMILES: Cc1cccc(=O)n1CCCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C14H16N6O/c1-11-4-2-5-13(21)20(11)9-3-8-19-10-12(17-18-19)14-15-6-7-16-14/h2,4-7,10H,3,8-9H2,1H3,(H,15,16)
• InChIKey: SPDAOYCKFWEIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{3-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]propyl}-6-methylpyridin-2-one
• Synonyms: 1-{3-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.96488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55270976
• LogD (pH = 7.4): 0.64201665
• Log P: 0.64342606
• Molar Refractivity: 102.6603 cm^3
• Polarizability: 29.935793 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -2.53
• Polar Surface Area: 81.39 Å^2
• Rotatable Bonds: 5