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

• ChemBase ID: 833643
• Molecular Formular: C12H15N5OS
• Molecular Mass: 277.3454
• Monoisotopic Mass: 277.09973113
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cc1scnc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cc1cncs1
• InChI: InChI=1S/C12H15N5OS/c1-8-5-16(6-11-15-14-9(2)17(8)11)12(18)3-10-4-13-7-19-10/h4,7-8H,3,5-6H2,1-2H3
• InChIKey: OPKIVEJWQBBSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(1,3-thiazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-(1,3-thiazol-5-yl)ethanone
• Synonyms: 3,5-dimethyl-7-(1,3-thiazol-5-ylacetyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.64740807
• LogD (pH = 7.4): -0.6468624
• Log P: -0.6468554
• Molar Refractivity: 72.8715 cm^3
• Polarizability: 27.006012 Å^3
• Polar Surface Area: 63.91 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: -0.94
• LOG S: -1.73
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2