5-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1-propylpiperidin-2-one

• ChemBase ID: 541224
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)C1CN(C(=O)CC1)CCC)C2
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-2-10-24-15-18(8-9-21(24)27)22(28)25-11-12-26-20(16-25)14-19(23-26)13-17-6-4-3-5-7-17/h3-7,14,18H,2,8-13,15-16H2,1H3
• InChIKey: JSRQLIQVKLRTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 119.4676 cm^3
• Polarizability: 41.54645 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.853264
• LogD (pH = 7.4): 1.853543
• Log P: 1.8535466

供应商提供(Chembridge)

• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -3.62