N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 609140
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)C1CN(C(=O)C1)CC)CCN(C2)C1CCCCC1
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c1-2-23-13-15(10-19(23)26)20(27)21-12-16-11-18-14-24(8-9-25(18)22-16)17-6-4-3-5-7-17/h11,15,17H,2-10,12-14H2,1H3,(H,21,27)
• InChIKey: UBBDZDSJJRYFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-ethyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.113827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6745274
• LogD (pH = 7.4): 0.034445133
• Log P: 0.51920867
• Molar Refractivity: 115.1672 cm^3
• Polarizability: 40.128784 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: 0.08
• LOG S: -3.3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5