2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3-dihydro-1H-isoindole

• ChemBase ID: 317943
• Molecular Formular: C20H16N4
• Molecular Mass: 312.36784
• Monoisotopic Mass: 312.13749653
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1Cc2c(C1)cccc2
• Canonical SMILES: c1ccc(cc1)c1cc(N2Cc3c(C2)cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C20H16N4/c1-2-6-15(7-3-1)18-12-20(24-19(22-18)10-11-21-24)23-13-16-8-4-5-9-17(16)14-23/h1-12H,13-14H2
• InChIKey: FYCKMKKLEVBJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,3-dihydroisoindole
• Synonyms: 7-(1,3-dihydro-2H-isoindol-2-yl)-5-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3590455
• LogD (pH = 7.4): 4.359083
• Log P: 4.3590837
• Molar Refractivity: 105.3869 cm^3
• Polarizability: 37.081406 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: 3.62
• LOG S: -4.57
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2