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

• ChemBase ID: 630940
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c12n(c(nn1)C)C(CN(C(=O)Cn1c(ncc1)c1ccccc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-13-10-23(11-16-21-20-14(2)24(13)16)17(25)12-22-9-8-19-18(22)15-6-4-3-5-7-15/h3-9,13H,10-12H2,1-2H3
• InChIKey: YHHKZCKHYFMSFD-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-(2-phenyl-1H-imidazol-1-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-(2-phenylimidazol-1-yl)ethanone
• Synonyms: 3,5-dimethyl-7-[(2-phenyl-1H-imidazol-1-yl)acetyl]-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): -0.03070197
• LogD (pH = 7.4): 0.51343393
• Log P: 0.5321237
• Molar Refractivity: 105.6091 cm^3
• Polarizability: 36.22563 Å^3
• Polar Surface Area: 68.84 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: 0.66
• LOG S: -2.22
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 3