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

• ChemBase ID: 577244
• Molecular Formular: C17H25F3N4O
• Molecular Mass: 358.4018096
• Monoisotopic Mass: 358.1980461
• SMILES: c12n(nc(c1)CNC(=O)CCC(F)(F)F)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C1CCCCC1)CCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O/c18-17(19,20)7-6-16(25)21-11-13-10-15-12-23(8-9-24(15)22-13)14-4-2-1-3-5-14/h10,14H,1-9,11-12H2,(H,21,25)
• InChIKey: WEVKGGQTUBRYRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05786643
• LogD (pH = 7.4): 1.7668371
• Log P: 2.2516024
• Molar Refractivity: 99.833 cm^3
• Polarizability: 33.401497 Å^3
• Polar Surface Area: 50.16 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: 1.51
• LOG S: -3.1
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6