5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase ID: 421647
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n12c(cc(n1)C#N)CN(CC1(C(=O)N(CCc3ccccc3)CCC1)O)CC2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CC2)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c22-14-18-13-19-15-24(11-12-26(19)23-18)16-21(28)8-4-9-25(20(21)27)10-7-17-5-2-1-3-6-17/h1-3,5-6,13,28H,4,7-12,15-16H2
• InChIKey: JIXYZKNSVNQLOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC Traditional name: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• Synonyms: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441797
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5416446
• LogD (pH = 7.4): 1.4290751
• Log P: 1.4680622
• Molar Refractivity: 117.3733 cm^3
• Polarizability: 40.647266 Å^3
• Polar Surface Area: 85.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.94
• LOG S: -3.03
• Polar Surface Area: 85.39 Å^2
• Rotatable Bonds: 5