3-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 517021
• Molecular Formular: C17H18FN5O2
• Molecular Mass: 343.3555232
• Monoisotopic Mass: 343.14445306
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cn(nc1)c1c(F)cccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cnn(c1)c1ccccc1F)CCNCC2
• InChI: InChI=1S/C17H18FN5O2/c18-13-3-1-2-4-14(13)23-11-12(9-20-23)10-22-15(24)17(21-16(22)25)5-7-19-8-6-17/h1-4,9,11,19H,5-8,10H2,(H,21,25)
• InChIKey: NMHKTBJBPUNYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.864577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6209323
• LogD (pH = 7.4): -1.9227858
• Log P: 0.15674819
• Molar Refractivity: 89.3297 cm^3
• Polarizability: 34.332806 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -2.98
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 3