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

• ChemBase ID: 527120
• Molecular Formular: C13H19N7O
• Molecular Mass: 289.33626
• Monoisotopic Mass: 289.16510826
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCCn1ncnc1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCCn1cncn1
• InChI: InChI=1S/C13H19N7O/c1-10-6-18(7-12-17-16-11(2)20(10)12)13(21)4-3-5-19-9-14-8-15-19/h8-10H,3-7H2,1-2H3
• InChIKey: PTORWQVVBQIPSC-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}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 3,5-dimethyl-7-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3315526
• LogD (pH = 7.4): -1.3308473
• Log P: -1.3308382
• Molar Refractivity: 90.1879 cm^3
• Polarizability: 28.82892 Å^3
• Polar Surface Area: 81.73 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: -1.48
• LOG S: -1.36
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4