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

• ChemBase ID: 404994
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc(c3ncc[nH]3)ccc1)C2)C
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C17H18N6O/c1-11-9-22(10-15-21-20-12(2)23(11)15)17(24)14-5-3-4-13(8-14)16-18-6-7-19-16/h3-8,11H,9-10H2,1-2H3,(H,18,19)
• InChIKey: JTCDHIRJBGXVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17671825
• LogD (pH = 7.4): 0.45953983
• Log P: 0.48804724
• Molar Refractivity: 101.884 cm^3
• Polarizability: 34.17137 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: -0.28
• LOG S: -2.62
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2