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

• ChemBase ID: 381815
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-14(25)20-10-16-9-17-11-23(7-8-24(17)22-16)12-19-21-18(13-26-19)15-5-3-2-4-6-15/h2-6,9,13H,7-8,10-12H2,1H3,(H,20,25)
• InChIKey: ROCKRGJKJGQMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3998332
• LogD (pH = 7.4): 1.6032525
• Log P: 1.6065738
• Molar Refractivity: 112.7198 cm^3
• Polarizability: 40.260345 Å^3
• Polar Surface Area: 63.05 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: 1.31
• LOG S: -3.0
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5