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

• ChemBase ID: 387943
• Molecular Formular: C12H17N7O
• Molecular Mass: 275.30968
• Monoisotopic Mass: 275.1494582
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CCn1ncnc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCn1cncn1
• InChI: InChI=1S/C12H17N7O/c1-9-5-17(6-11-16-15-10(2)19(9)11)12(20)3-4-18-8-13-7-14-18/h7-9H,3-6H2,1-2H3
• InChIKey: KLAYOXCTKFPUSZ-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}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 3,5-dimethyl-7-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): -1.6202116
• LogD (pH = 7.4): -1.6195084
• Log P: -1.6194994
• Molar Refractivity: 85.4329 cm^3
• Polarizability: 27.001167 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.7
• LOG S: -1.07
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 3