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

• ChemBase ID: 828897
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: n12c(cc(n1)CNC(=O)c1ccc(cc1)F)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN4O/c1-13(2)11-22-7-8-23-17(12-22)9-16(21-23)10-20-18(24)14-3-5-15(19)6-4-14/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,20,24)
• InChIKey: ZAUKGYYGGKRRSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.559261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14947693
• LogD (pH = 7.4): 1.6188179
• Log P: 2.3582454
• Molar Refractivity: 103.4387 cm^3
• Polarizability: 34.67353 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.84
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5