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

• ChemBase ID: 761669
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cn(nc1)C(C)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H24N6O/c1-12(2)22-10-14(7-18-22)9-20-4-5-21-16(11-20)6-15(19-21)8-17-13(3)23/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,17,23)
• InChIKey: LHGDYOSHSCCGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.003124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3631914
• LogD (pH = 7.4): -0.074601226
• Log P: 0.042781904
• Molar Refractivity: 111.491 cm^3
• Polarizability: 33.801086 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: -1.44
• LOG S: -1.59
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5