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

• ChemBase ID: 397909
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1(c(nc(n1)C(C)C)c1cc(=O)[nH]c(c1)C)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)c1cc(C)[nH]c(=O)c1)c1ccccn1)C
• InChI: InChI=1S/C16H17N5O/c1-10(2)15-19-16(12-8-11(3)18-14(22)9-12)21(20-15)13-6-4-5-7-17-13/h4-10H,1-3H3,(H,18,22)
• InChIKey: LCPPLULNBVNKFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8682294
• LogD (pH = 7.4): 2.8682241
• Log P: 2.8682578
• Molar Refractivity: 87.2368 cm^3
• Polarizability: 31.523731 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.49
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3