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

• ChemBase ID: 536673
• Molecular Formular: C18H22ClFN4O
• Molecular Mass: 364.8448832
• Monoisotopic Mass: 364.14661724
• SMILES: n12c(cc(n1)CNC(=O)c1c(ccc(c1)F)Cl)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cc(F)ccc1Cl)C
• InChI: InChI=1S/C18H22ClFN4O/c1-12(2)10-23-5-6-24-15(11-23)8-14(22-24)9-21-18(25)16-7-13(20)3-4-17(16)19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,21,25)
• InChIKey: XHXKVFFNHXXOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.824539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45456812
• LogD (pH = 7.4): 2.2228615
• Log P: 2.96229
• Molar Refractivity: 108.2435 cm^3
• Polarizability: 36.594593 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: 2.31
• LOG S: -3.83
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5