4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-5-methyl-2-phenyl-1H-imidazole

• ChemBase ID: 589717
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1Cc2n(c(nn2)C)C(C1)C
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C18H20N6O/c1-11-9-23(10-15-22-21-13(3)24(11)15)18(25)16-12(2)19-17(20-16)14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3,(H,19,20)
• InChIKey: USXSQPJALPPAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-5-methyl-2-phenyl-1H-imidazole
• IUPAC Traditional name: 4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-5-methyl-2-phenyl-1H-imidazole
• Synonyms: 3,5-dimethyl-7-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.554314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0668155
• LogD (pH = 7.4): 1.0731077
• Log P: 1.0734589
• Molar Refractivity: 106.6617 cm^3
• Polarizability: 35.943146 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.37
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2