2-ethyl-1-(2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-1H-imidazole

• ChemBase ID: 752668
• Molecular Formular: C20H22F3N5
• Molecular Mass: 389.4173896
• Monoisotopic Mass: 389.18273039
• SMILES: c12c(n[nH]c1CCN(C2)CCn1c(ncc1)CC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCc1nccn1CCN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N5/c1-2-18-24-8-10-28(18)12-11-27-9-7-17-16(13-27)19(26-25-17)14-3-5-15(6-4-14)20(21,22)23/h3-6,8,10H,2,7,9,11-13H2,1H3,(H,25,26)
• InChIKey: HBLJCDPGMUESGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-(2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-1H-imidazole
• IUPAC Traditional name: 2-ethyl-1-(2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)imidazole
• Synonyms: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31393284
• LogD (pH = 7.4): 2.8181033
• Log P: 3.5914664
• Molar Refractivity: 103.3316 cm^3
• Polarizability: 38.884457 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.59
• LOG S: -4.1
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 5