3-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-4-ethylpiperazin-2-one

• ChemBase ID: 730467
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)CC1C(=O)NCCN1CC)C2
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-24-9-8-22-21(28)19(24)14-20(27)25-10-11-26-18(15-25)13-17(23-26)12-16-6-4-3-5-7-16/h3-7,13,19H,2,8-12,14-15H2,1H3,(H,22,28)
• InChIKey: FQHJLJGCNFWQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-4-ethylpiperazin-2-one
• IUPAC Traditional name: 3-(2-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-oxoethyl)-4-ethylpiperazin-2-one
• Synonyms: 3-[2-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-2-oxoethyl]-4-ethylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.842164
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55291003
• LogD (pH = 7.4): 0.6191183
• Log P: 0.7040504
• Molar Refractivity: 118.454 cm^3
• Polarizability: 41.23475 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.14
• LOG S: -3.41
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5