4-(1-benzyl-5-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine

• ChemBase ID: 489185
• Molecular Formular: C26H27F3N4O2
• Molecular Mass: 484.5133896
• Monoisotopic Mass: 484.20861078
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1c(C(F)(F)F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1C(F)(F)F)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H27F3N4O2/c27-26(28,29)22-9-5-4-8-20(22)17-31-11-10-23-21(18-31)24(25(34)32-12-14-35-15-13-32)30-33(23)16-19-6-2-1-3-7-19/h1-9H,10-18H2
• InChIKey: CYZXSAQFTNNMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-5-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• IUPAC Traditional name: 4-(1-benzyl-5-{[2-(trifluoromethyl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)morpholine
• Synonyms: 1-benzyl-3-(4-morpholinylcarbonyl)-5-[2-(trifluoromethyl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.884211
• LogD (pH = 7.4): 3.821141
• Log P: 3.8658278
• Molar Refractivity: 139.5748 cm^3
• Polarizability: 47.34838 Å^3
• Polar Surface Area: 50.6 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.71
• LOG S: -4.38
• Polar Surface Area: 50.6 Å^2