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

• ChemBase ID: 662422
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: n12c(cc(n1)CNC(=O)C)CN(CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)C
• InChI: InChI=1S/C18H24N4O3/c1-14(24)19-11-16-10-17-13-21(6-7-22(17)20-16)12-15-2-4-18(5-3-15)25-9-8-23/h2-5,10,23H,6-9,11-13H2,1H3,(H,19,24)
• InChIKey: BNIZYSXHLUTVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8559885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5839043
• LogD (pH = 7.4): -0.17320794
• Log P: -0.00623441
• Molar Refractivity: 106.1757 cm^3
• Polarizability: 36.53005 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.33
• LOG S: -1.89
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 7