1-ethyl-4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole

• ChemBase ID: 350970
• Molecular Formular: C19H20F3N5
• Molecular Mass: 375.3908096
• Monoisotopic Mass: 375.16708033
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cn(nc1)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCn1ncc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3N5/c1-2-27-11-13(9-23-27)10-26-8-7-17-16(12-26)18(25-24-17)14-3-5-15(6-4-14)19(20,21)22/h3-6,9,11H,2,7-8,10,12H2,1H3,(H,24,25)
• InChIKey: TZNDVGOAMURVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazole
• IUPAC Traditional name: 1-ethyl-4-({3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrazole
• Synonyms: 5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3534617
• LogD (pH = 7.4): 3.001308
• Log P: 3.37008
• Molar Refractivity: 110.5881 cm^3
• Polarizability: 37.118565 Å^3
• Polar Surface Area: 49.74 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: 3.6
• LOG S: -5.33
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3