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

• ChemBase ID: 564541
• Molecular Formular: C15H14FN7O
• Molecular Mass: 327.3163632
• Monoisotopic Mass: 327.12438632
• SMILES: c12c(CN(C(=O)Cn3nnnc3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)Cn1cnnn1
• InChI: InChI=1S/C15H14FN7O/c16-13-3-1-11(2-4-13)6-23-14-8-21(7-12(14)5-18-23)15(24)9-22-10-17-19-20-22/h1-5,10H,6-9H2
• InChIKey: MIIBECNKFOLOKF-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-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 1-(4-fluorobenzyl)-5-(1H-tetrazol-1-ylacetyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1617927
• LogD (pH = 7.4): 0.16184057
• Log P: 0.16184118
• Molar Refractivity: 108.0119 cm^3
• Polarizability: 30.778471 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.22
• LOG S: -3.08
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 4