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

• ChemBase ID: 664310
• Molecular Formular: C23H21N5O
• Molecular Mass: 383.44574
• Monoisotopic Mass: 383.17461032
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)C2
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C23H21N5O/c29-23(19-8-4-7-18(14-19)22-24-9-10-25-22)27-11-12-28-21(16-27)15-20(26-28)13-17-5-2-1-3-6-17/h1-10,14-15H,11-13,16H2,(H,24,25)
• InChIKey: ZUYJVLQGYVRTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3794763
• LogD (pH = 7.4): 3.0155525
• Log P: 3.0440578
• Molar Refractivity: 133.7241 cm^3
• Polarizability: 42.792828 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.62
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4