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

• ChemBase ID: 658394
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12n(nc(c1)CNC(=O)Cc1c(O)cccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cc1ccccc1O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c26-20-9-5-4-6-16(20)12-21(27)22-14-17-13-19-15-24(10-11-25(19)23-17)18-7-2-1-3-8-18/h4-6,9,13,18,26H,1-3,7-8,10-12,14-15H2,(H,22,27)
• InChIKey: JUGXWQXAJRIBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.297625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25372052
• LogD (pH = 7.4): 1.9572108
• Log P: 2.2450743
• Molar Refractivity: 116.5246 cm^3
• Polarizability: 40.6218 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.21
• LOG S: -2.34
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5