2-benzyl-5-[4-(propan-2-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine

• ChemBase ID: 558614
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)c1ccc(cc1)C(C)C)C2
• Canonical SMILES: O=C(c1ccc(cc1)C(C)C)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-17(2)19-8-10-20(11-9-19)23(27)25-12-13-26-22(16-25)15-21(24-26)14-18-6-4-3-5-7-18/h3-11,15,17H,12-14,16H2,1-2H3
• InChIKey: KRZKLDLAWAFAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-5-[4-(propan-2-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
• IUPAC Traditional name: 2-benzyl-5-(4-isopropylbenzoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine
• Synonyms: 2-benzyl-5-(4-isopropylbenzoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3824844
• LogD (pH = 7.4): 4.3827634
• Log P: 4.3827667
• Molar Refractivity: 119.8585 cm^3
• Polarizability: 41.166824 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.3
• LOG S: -4.64
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4