1-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 863537
• Molecular Formular: C18H18F3N5O
• Molecular Mass: 377.3636296
• Monoisotopic Mass: 377.14634488
• SMILES: c1(c2n(c3cc(C(F)(F)F)c(cc3)OCC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H18F3N5O/c1-2-27-16-4-3-12(9-14(16)18(19,20)21)25-7-6-23-17(25)15-10-13-11-22-5-8-26(13)24-15/h3-4,6-7,9-10,22H,2,5,8,11H2,1H3
• InChIKey: RRCGXCBDUXCAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-{1-[4-ethoxy-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.626257
• LogD (pH = 7.4): 2.3917787
• Log P: 2.9587011
• Molar Refractivity: 125.9814 cm^3
• Polarizability: 36.103195 Å^3
• Polar Surface Area: 56.9 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: 2.8
• LOG S: -3.33
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 5