N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

• ChemBase ID: 760675
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)N1CC2(OCC1)CCCC2
• Canonical SMILES: O=C(N1CCOC2(C1)CCCC2)Nc1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-16(2)18-14-19(25(23-18)17-8-4-3-5-9-17)22-20(26)24-12-13-27-21(15-24)10-6-7-11-21/h3-5,8-9,14,16H,6-7,10-13,15H2,1-2H3,(H,22,26)
• InChIKey: KLEFDVLONPLZJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• IUPAC Traditional name: N-(5-isopropyl-2-phenylpyrazol-3-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
• Synonyms: N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)-6-oxa-9-azaspiro[4.5]decane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.897024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9345937
• LogD (pH = 7.4): 3.9347317
• Log P: 3.9347348
• Molar Refractivity: 106.1763 cm^3
• Polarizability: 40.98994 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.79
• LOG S: -5.12
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3