N-({5-[(2,3-difluoro-6-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase ID: 782544
• Molecular Formular: C17H20F2N4O2
• Molecular Mass: 350.3631064
• Monoisotopic Mass: 350.15543234
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(c(ccc1OC)F)F)CC2
• Canonical SMILES: COc1ccc(c(c1CN1CCn2c(C1)cc(n2)CNC(=O)C)F)F
• InChI: InChI=1S/C17H20F2N4O2/c1-11(24)20-8-12-7-13-9-22(5-6-23(13)21-12)10-14-16(25-2)4-3-15(18)17(14)19/h3-4,7H,5-6,8-10H2,1-2H3,(H,20,24)
• InChIKey: HQHBCJIEIBPLDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2,3-difluoro-6-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC Traditional name: N-({5-[(2,3-difluoro-6-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• Synonyms: N-{[5-(2,3-difluoro-6-methoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.360445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91990465
• LogD (pH = 7.4): 0.96861374
• Log P: 0.9692715
• Molar Refractivity: 100.3162 cm^3
• Polarizability: 33.49346 Å^3
• Polar Surface Area: 59.39 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: -0.22
• LOG S: -2.88
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5