7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine

• ChemBase ID: 532356
• Molecular Formular: C19H20FN5
• Molecular Mass: 337.3940032
• Monoisotopic Mass: 337.17027389
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Fc1ccccc1c1nc2ccnn2c(c1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C19H20FN5/c20-15-6-2-1-5-14(15)16-10-19(25-18(23-16)7-9-22-25)24-11-13-4-3-8-21-17(13)12-24/h1-2,5-7,9-10,13,17,21H,3-4,8,11-12H2/t13-,17+/m0/s1
• InChIKey: XBTDCJTUCYUEEL-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 7-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine
• Synonyms: 5-(2-fluorophenyl)-7-[(4aS*,7aS*)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12894717
• LogD (pH = 7.4): 0.8682934
• Log P: 3.060243
• Molar Refractivity: 105.0129 cm^3
• Polarizability: 37.086456 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.14
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 2