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

• ChemBase ID: 320507
• Molecular Formular: C17H16FN5
• Molecular Mass: 309.3408432
• Monoisotopic Mass: 309.13897376
• SMILES: c12c(CN(c3nc(ncc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ccnc(n1)C
• InChI: InChI=1S/C17H16FN5/c1-12-19-7-6-17(21-12)22-10-14-8-20-23(16(14)11-22)9-13-2-4-15(18)5-3-13/h2-8H,9-11H2,1H3
• InChIKey: NZASHWGIQCRZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1822333
• LogD (pH = 7.4): 2.9299185
• Log P: 2.9580967
• Molar Refractivity: 98.8659 cm^3
• Polarizability: 31.810776 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: 1.39
• LOG S: -2.64
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3