4-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 451137
• Molecular Formular: C19H24FN5O
• Molecular Mass: 357.4251632
• Monoisotopic Mass: 357.19648863
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCNCC3)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC21CCNCC2)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C19H24FN5O/c1-24-10-11-25(13-19(24)6-8-21-9-7-19)18(26)17-12-16(22-23-17)14-4-2-3-5-15(14)20/h2-5,12,21H,6-11,13H2,1H3,(H,22,23)
• InChIKey: WMHCKIDTZVWMIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 4-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 4-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.98934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7365782
• LogD (pH = 7.4): -1.3312356
• Log P: -0.08943081
• Molar Refractivity: 99.5714 cm^3
• Polarizability: 38.75162 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.85
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2