2-{5-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 450201
• Molecular Formular: C19H17FN6O
• Molecular Mass: 364.3762832
• Monoisotopic Mass: 364.14478741
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H17FN6O/c20-15-4-2-1-3-14(15)16-9-19(26-18(23-16)5-6-21-26)24-11-13-10-22-25(7-8-27)17(13)12-24/h1-6,9-10,27H,7-8,11-12H2
• InChIKey: YPMOTPDVZNHSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{5-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• Synonyms: 2-[5-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.394798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1594584
• LogD (pH = 7.4): 2.1595435
• Log P: 2.1595447
• Molar Refractivity: 120.6765 cm^3
• Polarizability: 37.71292 Å^3
• Polar Surface Area: 71.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.1
• Polar Surface Area: 71.48 Å^2
• Rotatable Bonds: 4