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

• ChemBase ID: 860919
• Molecular Formular: C17H17FN6O
• Molecular Mass: 340.3548832
• Monoisotopic Mass: 340.14478741
• SMILES: c12c(CN(C(=O)C(n3ncnc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CC(n1ncnc1)C(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN6O/c1-12(24-11-19-10-21-24)17(25)22-8-14-6-20-23(16(14)9-22)7-13-2-4-15(18)5-3-13/h2-6,10-12H,7-9H2,1H3
• InChIKey: NTGRYXKLGIWNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0922401
• LogD (pH = 7.4): 1.092477
• Log P: 1.09248
• Molar Refractivity: 113.1067 cm^3
• Polarizability: 33.418465 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.3
• LOG S: -3.25
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4