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

• ChemBase ID: 652087
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c12n(nc(c1)CCC(=O)N1CCN(CC1)C)CCN(C2)C1CCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)C1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-21-8-10-22(11-9-21)19(25)7-6-16-14-18-15-23(12-13-24(18)20-16)17-4-2-3-5-17/h14,17H,2-13,15H2,1H3
• InChIKey: PQPRJHIAXAHABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9288592
• LogD (pH = 7.4): 0.19837494
• Log P: 0.8894427
• Molar Refractivity: 110.9763 cm^3
• Polarizability: 38.591087 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.86
• LOG S: -2.45
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4