3-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]-1,3-oxazolidin-2-one

• ChemBase ID: 704850
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H20N6O2/c22-15-20(8-9-23-15)7-6-19-5-3-17-14(19)13-10-12-11-16-2-1-4-21(12)18-13/h3,5,10,16H,1-2,4,6-9,11H2
• InChIKey: BSKXZFMFBXSMEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1085413
• LogD (pH = 7.4): -1.4723045
• Log P: -0.022977708
• Molar Refractivity: 105.5093 cm^3
• Polarizability: 32.715866 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.52
• LOG S: -0.51
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4