3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane

• ChemBase ID: 846091
• Molecular Formular: C17H24N6
• Molecular Mass: 312.41266
• Monoisotopic Mass: 312.2062448
• SMILES: c1(c2n(C3CN4CCC3CC4)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1CN2CCC1CC2
• InChI: InChI=1S/C17H24N6/c1-4-18-11-14-10-15(20-23(14)6-1)17-19-5-9-22(17)16-12-21-7-2-13(16)3-8-21/h5,9-10,13,16,18H,1-4,6-8,11-12H2
• InChIKey: BJORTMIDDPEJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-1-azabicyclo[2.2.2]octane
• Synonyms: 2-[1-(1-azabicyclo[2.2.2]oct-3-yl)-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): -5.6181426
• LogD (pH = 7.4): -2.4111137
• Log P: 0.65936625
• Molar Refractivity: 111.5347 cm^3
• Polarizability: 35.187836 Å^3
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -1.48
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 2