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

• ChemBase ID: 670328
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(c2n(c3cc(N4C(=O)OCC4)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C1OCCN1c1cccc(c1)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H20N6O2/c26-19-24(9-10-27-19)15-4-1-3-14(11-15)23-8-6-21-18(23)17-12-16-13-20-5-2-7-25(16)22-17/h1,3-4,6,8,11-12,20H,2,5,7,9-10,13H2
• InChIKey: UGVYHOSZQLZTDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5466791
• LogD (pH = 7.4): 0.04338626
• Log P: 1.4912183
• Molar Refractivity: 131.2948 cm^3
• Polarizability: 39.26158 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.36
• LOG S: -2.01
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 3