2-(2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-3-phenylcyclopent-2-en-1-one

• ChemBase ID: 523748
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CC1=C(CCC1=O)c1ccccc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CC1=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-13-11-23(12-19-22-21-14(2)24(13)19)20(26)10-17-16(8-9-18(17)25)15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3
• InChIKey: NWZHAUHUFLZFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-3-phenylcyclopent-2-en-1-one
• IUPAC Traditional name: 2-(2-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-oxoethyl)-3-phenylcyclopent-2-en-1-one
• Synonyms: 2-[2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-2-oxoethyl]-3-phenylcyclopent-2-en-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.087946
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0276741
• LogD (pH = 7.4): 1.0281374
• Log P: 1.0281433
• Molar Refractivity: 100.2536 cm^3
• Polarizability: 37.53336 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.52
• LOG S: -3.05
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3