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

• ChemBase ID: 780643
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CCn1c(ncc1)CC)C2)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C15H22N6O/c1-4-13-16-6-8-19(13)7-5-15(22)20-9-11(2)21-12(3)17-18-14(21)10-20/h6,8,11H,4-5,7,9-10H2,1-3H3
• InChIKey: HCUSWXWZQGZCHW-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-(2-ethyl-1H-imidazol-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-(2-ethylimidazol-1-yl)propan-1-one
• Synonyms: 7-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3,5-dimethyl-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): -1.4264574
• LogD (pH = 7.4): -0.62897915
• Log P: -0.43203324
• Molar Refractivity: 84.2745 cm^3
• Polarizability: 31.438665 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.44
• LOG S: -2.34
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4