1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine

• ChemBase ID: 682542
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H23N7O/c1-12(2)14-10-17(24-16(20-14)4-5-18-24)23-8-6-22(7-9-23)11-15-19-13(3)25-21-15/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: QLQMFCJTEVIMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine
• IUPAC Traditional name: 1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• Synonyms: 5-isopropyl-7-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2136807
• LogD (pH = 7.4): 2.3582883
• Log P: 2.3604815
• Molar Refractivity: 106.4786 cm^3
• Polarizability: 35.4664 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.65
• LOG S: -2.09
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 4