1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,5-dihydro-1H-pyrrole

• ChemBase ID: 686191
• Molecular Formular: C17H16N4
• Molecular Mass: 276.33574
• Monoisotopic Mass: 276.13749653
• SMILES: c12c(cnn1cc(cn2)CN1CC=CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CC=CC1
• InChI: InChI=1S/C17H16N4/c1-2-6-15(7-3-1)16-11-19-21-13-14(10-18-17(16)21)12-20-8-4-5-9-20/h1-7,10-11,13H,8-9,12H2
• InChIKey: MSVWVMLNBRODQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-2,5-dihydropyrrole
• Synonyms: 6-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5500041
• LogD (pH = 7.4): 2.2097738
• Log P: 2.5972855
• Molar Refractivity: 95.8021 cm^3
• Polarizability: 33.16554 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.14
• LOG S: -1.18
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 3