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

• ChemBase ID: 852944
• Molecular Formular: C17H20ClFN4O2
• Molecular Mass: 366.8177032
• Monoisotopic Mass: 366.1258818
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(c(c(c1)Cl)OC)F)CC2
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C17H20ClFN4O2/c1-11(24)20-8-13-7-14-10-22(3-4-23(14)21-13)9-12-5-15(18)17(25-2)16(19)6-12/h5-7H,3-4,8-10H2,1-2H3,(H,20,24)
• InChIKey: XZCOSXUIHLVCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.926895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11614852
• LogD (pH = 7.4): 1.334185
• Log P: 1.4306142
• Molar Refractivity: 104.9046 cm^3
• Polarizability: 35.696583 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: -0.25
• LOG S: -2.97
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5