N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 723556
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H23N3O4/c23-17-12-16(21-22(17)15-4-2-1-3-5-15)18(24)20-14-6-9-26-19(13-14)7-10-25-11-8-19/h1-5,12,14,21H,6-11,13H2,(H,20,24)
• InChIKey: NEXMMJJLIQCFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.050327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.54891366
• LogD (pH = 7.4): -1.2297637
• Log P: -0.034694094
• Molar Refractivity: 107.1807 cm^3
• Polarizability: 36.80201 Å^3
• Polar Surface Area: 79.9 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: 0.45
• LOG S: -2.19
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3