3-{5-[(2,4-dimethylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase ID: 481734
• Molecular Formular: C23H33N5O
• Molecular Mass: 395.54102
• Monoisotopic Mass: 395.2685107
• SMILES: n12c(cc(n1)CCC(=O)N1CCN(CC1)C)CN(Cc1c(cc(cc1)C)C)CC2
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(cc1C)C
• InChI: InChI=1S/C23H33N5O/c1-18-4-5-20(19(2)14-18)16-26-10-13-28-22(17-26)15-21(24-28)6-7-23(29)27-11-8-25(3)9-12-27/h4-5,14-15H,6-13,16-17H2,1-3H3
• InChIKey: KBVKQBYPULYDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2,4-dimethylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{5-[(2,4-dimethylphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(4-methylpiperazin-1-yl)propan-1-one
• Synonyms: 5-(2,4-dimethylbenzyl)-2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.88244915
• LogD (pH = 7.4): 1.947522
• Log P: 2.2860568
• Molar Refractivity: 129.2581 cm^3
• Polarizability: 45.077984 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 1.75
• LOG S: -3.58
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0