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

• ChemBase ID: 452044
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1c(cc(n3nccc3)cc1)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C20H24N6O/c1-15-10-19(25-7-3-6-22-25)5-4-17(15)13-24-8-9-26-20(14-24)11-18(23-26)12-21-16(2)27/h3-7,10-11H,8-9,12-14H2,1-2H3,(H,21,27)
• InChIKey: XDWHKPMIDSCNGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.213836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15434504
• LogD (pH = 7.4): 1.2679539
• Log P: 1.4407787
• Molar Refractivity: 116.8231 cm^3
• Polarizability: 40.377453 Å^3
• Polar Surface Area: 67.98 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: 0.09
• LOG S: -3.24
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5