6-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 569284
• Molecular Formular: C22H25F3N4O2
• Molecular Mass: 434.4547096
• Monoisotopic Mass: 434.19296072
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CCC2(C(C2)C(=O)NCc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1nn(c(c1)C)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N4O2/c1-14-10-18(27-28(14)2)20(31)29-8-6-21(7-9-29)12-17(21)19(30)26-13-15-4-3-5-16(11-15)22(23,24)25/h3-5,10-11,17H,6-9,12-13H2,1-2H3,(H,26,30)
• InChIKey: QPQXOIRINKJTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(1,5-dimethylpyrazole-3-carbonyl)-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.687473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.500012
• LogD (pH = 7.4): 2.5000157
• Log P: 2.500016
• Molar Refractivity: 121.5195 cm^3
• Polarizability: 40.546864 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -6.72
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4