4-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 658354
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: n12c(=O)n(nc1CCC(C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C)C2)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1CCc2n(C1)c(=O)n(n2)C
• InChI: InChI=1S/C19H23N5O3/c1-13-3-6-15(7-4-13)23-10-9-22(12-17(23)25)18(26)14-5-8-16-20-21(2)19(27)24(16)11-14/h3-4,6-7,14H,5,8-12H2,1-2H3
• InChIKey: ZSEHVAYHMWVRET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-{2-methyl-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl}-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 2-methyl-6-{[4-(4-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305662
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6963745
• LogD (pH = 7.4): 0.69637454
• Log P: 0.69637454
• Molar Refractivity: 98.7068 cm^3
• Polarizability: 37.536816 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.22
• LOG S: -2.16
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2