1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-phenylpyrrolidin-3-ol

• ChemBase ID: 683779
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1CC(CC1)(c1ccccc1)O
• Canonical SMILES: CCc1cc(N2CCC(C2)(O)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C18H20N4O/c1-2-15-12-17(22-16(20-15)8-10-19-22)21-11-9-18(23,13-21)14-6-4-3-5-7-14/h3-8,10,12,23H,2,9,11,13H2,1H3
• InChIKey: WXHNOFVRYPKEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-phenylpyrrolidin-3-ol
• Synonyms: 1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6530285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5885088
• LogD (pH = 7.4): 2.5885544
• Log P: 2.588555
• Molar Refractivity: 100.035 cm^3
• Polarizability: 33.97023 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.17
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3