4-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N-cyclopentyl-4-oxobutanamide

• ChemBase ID: 590426
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C2)C(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-21(23-18-8-4-5-9-18)10-11-22(28)25-12-13-26-20(16-25)15-19(24-26)14-17-6-2-1-3-7-17/h1-3,6-7,15,18H,4-5,8-14,16H2,(H,23,27)
• InChIKey: SRGMFUVZTWPVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N-cyclopentyl-4-oxobutanamide
• IUPAC Traditional name: 4-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N-cyclopentyl-4-oxobutanamide
• Synonyms: 4-(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-N-cyclopentyl-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.324309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8795987
• LogD (pH = 7.4): 1.8798777
• Log P: 1.8798813
• Molar Refractivity: 119.0226 cm^3
• Polarizability: 41.54645 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -3.5
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6