9-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 833017
• Molecular Formular: C18H20FN5O2
• Molecular Mass: 357.3821032
• Monoisotopic Mass: 357.16010313
• SMILES: c1(C(=O)N2CCC3(C(=O)NCCN3)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C18H20FN5O2/c19-13-3-1-2-12(10-13)15-14(11-22-23-15)16(25)24-8-4-18(5-9-24)17(26)20-6-7-21-18/h1-3,10-11,21H,4-9H2,(H,20,26)(H,22,23)
• InChIKey: DCNODJOXKLSBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.555961
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3456285
• LogD (pH = 7.4): 0.13542323
• Log P: 0.34629703
• Molar Refractivity: 94.6285 cm^3
• Polarizability: 36.6171 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.72
• LOG S: -2.5
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 2