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

• ChemBase ID: 786168
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H15N5O/c22-16(20-7-8-21-11-17-9-12(21)10-20)14-4-2-1-3-13(14)15-18-5-6-19-15/h1-6,9,11H,7-8,10H2,(H,18,19)
• InChIKey: KZRVTULMIJOJMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2829191
• LogD (pH = 7.4): 0.70495516
• Log P: 0.7556938
• Molar Refractivity: 93.3588 cm^3
• Polarizability: 31.443499 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.29
• LOG S: -1.55
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2