2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[3-(trifluoromethoxy)phenyl]-1H-imidazole

• ChemBase ID: 643028
• Molecular Formular: C17H16F3N5O
• Molecular Mass: 363.3370496
• Monoisotopic Mass: 363.13069482
• SMILES: c1(c2n(c3cc(OC(F)(F)F)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: FC(Oc1cccc(c1)n1ccnc1c1cc2n(n1)CCCNC2)(F)F
• InChI: InChI=1S/C17H16F3N5O/c18-17(19,20)26-14-4-1-3-12(9-14)24-8-6-22-16(24)15-10-13-11-21-5-2-7-25(13)23-15/h1,3-4,6,8-10,21H,2,5,7,11H2
• InChIKey: JXICPTNWLBOCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[3-(trifluoromethoxy)phenyl]-1H-imidazole
• IUPAC Traditional name: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[3-(trifluoromethoxy)phenyl]imidazole
• Synonyms: 2-{1-[3-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33491743
• LogD (pH = 7.4): 1.9249558
• Log P: 3.3727872
• Molar Refractivity: 116.7316 cm^3
• Polarizability: 34.29884 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.1
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4