4-[1-benzyl-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase ID: 859514
• Molecular Formular: C22H27F3N4O2
• Molecular Mass: 436.4705896
• Monoisotopic Mass: 436.20861078
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(CC(F)(F)F)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCOCC1)CC(F)(F)F
• InChI: InChI=1S/C22H27F3N4O2/c1-16(13-22(23,24)25)28-8-7-19-18(15-28)20(21(30)27-9-11-31-12-10-27)26-29(19)14-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3
• InChIKey: INSPLWXEXQMTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-benzyl-5-(4,4,4-trifluorobutan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-benzyl-5-(4,4,4-trifluorobutan-2-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• Synonyms: 1-benzyl-3-(4-morpholinylcarbonyl)-5-(3,3,3-trifluoro-1-methylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1125754
• LogD (pH = 7.4): 2.3420548
• Log P: 2.4413936
• Molar Refractivity: 123.3092 cm^3
• Polarizability: 41.526463 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -3.49
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5