5-(2-methoxyethyl)-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 375833
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(on2)CCOC)ccn1
• Canonical SMILES: COCCc1onc(n1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H21N7O2/c1-24-8-3-15-19-14(21-25-15)11-22-7-5-18-16(22)13-9-12-10-17-4-2-6-23(12)20-13/h5,7,9,17H,2-4,6,8,10-11H2,1H3
• InChIKey: MGVQHTJTGOEBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8249795
• LogD (pH = 7.4): -1.1317447
• Log P: 0.31909946
• Molar Refractivity: 113.8973 cm^3
• Polarizability: 34.955257 Å^3
• Polar Surface Area: 95.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.52
• LOG S: -0.71
• Polar Surface Area: 95.82 Å^2
• Rotatable Bonds: 6