4-[1-(3-methylbutyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase ID: 563220
• Molecular Formular: C24H31F3N4O2
• Molecular Mass: 464.5237496
• Monoisotopic Mass: 464.23991091
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)Cc1ccc(C(F)(F)F)cc1)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)Cc1ccc(cc1)C(F)(F)F)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H31F3N4O2/c1-17(2)7-10-31-21-8-9-29(15-18-3-5-19(6-4-18)24(25,26)27)16-20(21)22(28-31)23(32)30-11-13-33-14-12-30/h3-6,17H,7-16H2,1-2H3
• InChIKey: XBHFXMCZVRKNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-methylbutyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-(3-methylbutyl)-5-{[4-(trifluoromethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• Synonyms: 1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-5-[4-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.315804
• LogD (pH = 7.4): 3.627092
• Log P: 3.7522728
• Molar Refractivity: 133.3844 cm^3
• Polarizability: 45.157143 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.93
• LOG S: -5.07
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5