5-fluoro-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidine

• ChemBase ID: 779145
• Molecular Formular: C16H13F2N5
• Molecular Mass: 313.3047264
• Monoisotopic Mass: 313.11390188
• SMILES: c12c(CN(c3ncc(cn3)F)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncc(cn1)F
• InChI: InChI=1S/C16H13F2N5/c17-13-3-1-11(2-4-13)8-23-15-10-22(9-12(15)5-21-23)16-19-6-14(18)7-20-16/h1-7H,8-10H2
• InChIKey: ADRBOBZSFHRNEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidine
• IUPAC Traditional name: 5-fluoro-2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidine
• Synonyms: 1-(4-fluorobenzyl)-5-(5-fluoropyrimidin-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6699402
• LogD (pH = 7.4): 2.6700032
• Log P: 2.670004
• Molar Refractivity: 94.0904 cm^3
• Polarizability: 29.789154 Å^3
• Polar Surface Area: 46.84 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: 2.61
• LOG S: -3.71
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3