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

• ChemBase ID: 823741
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1cc(OCC=C)ccc1)CC2
• Canonical SMILES: C=CCOc1cccc(c1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C19H24N4O2/c1-3-9-25-19-6-4-5-16(10-19)13-22-7-8-23-18(14-22)11-17(21-23)12-20-15(2)24/h3-6,10-11H,1,7-9,12-14H2,2H3,(H,20,24)
• InChIKey: KORDJIJBVJPICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10535288
• LogD (pH = 7.4): 1.2662654
• Log P: 1.4151174
• Molar Refractivity: 109.0461 cm^3
• Polarizability: 37.495728 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -2.07
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7