9-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 692650
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C21H27N3O3/c1-2-15-5-7-16(8-6-15)17-14-18(23-22-17)20(26)24-11-9-21(10-12-24)19(25)4-3-13-27-21/h5-8,14,19,25H,2-4,9-13H2,1H3,(H,22,23)
• InChIKey: OKHNHTTUFWATGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[5-(4-ethylphenyl)-2H-pyrazole-3-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-{[3-(4-ethylphenyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.1427684
• Log P: 2.1469064
• Molar Refractivity: 104.7697 cm^3
• Polarizability: 40.954327 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.40809
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1468337

供应商提供(Chembridge)

• Log P: 1.41
• LOG S: -3.1
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2