3-methyl-1-(2-methylpropyl)-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazin-2-one

• ChemBase ID: 542586
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: N1(C(=O)c2cc(n3cnnc3)ncc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1ccnc(c1)n1cnnc1)C
• InChI: InChI=1S/C17H22N6O2/c1-12(2)9-21-6-7-23(13(3)16(21)24)17(25)14-4-5-18-15(8-14)22-10-19-20-11-22/h4-5,8,10-13H,6-7,9H2,1-3H3
• InChIKey: UBJMYVMAJAKNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-methylpropyl)-4-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazin-2-one
• IUPAC Traditional name: 3-methyl-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperazin-2-one
• Synonyms: 1-isobutyl-3-methyl-4-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.625944
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21037127
• LogD (pH = 7.4): 0.2106677
• Log P: 0.21067147
• Molar Refractivity: 105.2203 cm^3
• Polarizability: 34.903915 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.88
• LOG S: -2.25
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4