5-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)-1H-1,2,4-triazole

• ChemBase ID: 531639
• Molecular Formular: C15H14N6O
• Molecular Mass: 294.31126
• Monoisotopic Mass: 294.1229091
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1ncn[nH]1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C15H14N6O/c22-15(20-5-6-21-10-16-7-11(21)8-20)13-4-2-1-3-12(13)14-17-9-18-19-14/h1-4,7,9-10H,5-6,8H2,(H,17,18,19)
• InChIKey: BHHVXRSLLQEKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)-2H-1,2,4-triazole
• Synonyms: 7-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.129172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.017640278
• LogD (pH = 7.4): 0.38638186
• Log P: 0.38771662
• Molar Refractivity: 93.2655 cm^3
• Polarizability: 30.569824 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: -1.71
• LOG S: -1.2
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2