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

• ChemBase ID: 555456
• Molecular Formular: C18H18FN5
• Molecular Mass: 323.3674232
• Monoisotopic Mass: 323.15462382
• SMILES: c12c(CN(c3nc(ncc3C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1nc(C)ncc1C
• InChI: InChI=1S/C18H18FN5/c1-12-7-20-13(2)22-18(12)23-10-15-8-21-24(17(15)11-23)9-14-3-5-16(19)6-4-14/h3-8H,9-11H2,1-2H3
• InChIKey: AGVPGEZIZMQPRS-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}-2,5-dimethylpyrimidine
• IUPAC Traditional name: 4-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2,5-dimethylpyrimidine
• Synonyms: 5-(2,5-dimethylpyrimidin-4-yl)-1-(4-fluorobenzyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8348079
• LogD (pH = 7.4): 3.4399781
• Log P: 3.4579036
• Molar Refractivity: 103.9071 cm^3
• Polarizability: 33.572372 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: 1.85
• LOG S: -3.14
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3