4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane

• ChemBase ID: 488307
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCCOCC1
• Canonical SMILES: O1CCCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C17H18N4O/c1-2-5-14(6-3-1)15-13-17(20-9-4-11-22-12-10-20)21-16(19-15)7-8-18-21/h1-3,5-8,13H,4,9-12H2
• InChIKey: NJOMFFLHPQJXPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane
• IUPAC Traditional name: 4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane
• Synonyms: 7-(1,4-oxazepan-4-yl)-5-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7248042
• LogD (pH = 7.4): 2.724842
• Log P: 2.7248425
• Molar Refractivity: 96.1596 cm^3
• Polarizability: 33.65503 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -3.13
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 2