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

• ChemBase ID: 741113
• Molecular Formular: C15H14N4
• Molecular Mass: 250.29846
• Monoisotopic Mass: 250.12184647
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC1
• Canonical SMILES: c1ccc(cc1)c1cc(N2CCC2)n2c(n1)ccn2
• InChI: InChI=1S/C15H14N4/c1-2-5-12(6-3-1)13-11-15(18-9-4-10-18)19-14(17-13)7-8-16-19/h1-3,5-8,11H,4,9-10H2
• InChIKey: YDRHCVOHPVAXSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}azetidine
• IUPAC Traditional name: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}azetidine
• Synonyms: 7-azetidin-1-yl-5-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7717795
• LogD (pH = 7.4): 2.7718174
• Log P: 2.771818
• Molar Refractivity: 85.1161 cm^3
• Polarizability: 29.300163 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.27
• LOG S: -2.96
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2