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

• ChemBase ID: 750889
• Molecular Formular: C19H23F3N4O
• Molecular Mass: 380.4073296
• Monoisotopic Mass: 380.18239604
• SMILES: n12c(cc(n1)CNC(=O)c1ccc(C(F)(F)F)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H23F3N4O/c1-13(2)11-25-7-8-26-17(12-25)9-16(24-26)10-23-18(27)14-3-5-15(6-4-14)19(20,21)22/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,23,27)
• InChIKey: HNKLZZFFMRWJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58566964
• LogD (pH = 7.4): 2.3539643
• Log P: 3.093392
• Molar Refractivity: 109.196 cm^3
• Polarizability: 36.0656 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: 2.85
• LOG S: -4.41
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6