5-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 849960
• Molecular Formular: C15H14N6O2
• Molecular Mass: 310.31066
• Monoisotopic Mass: 310.11782372
• SMILES: c1(nc(on1)CN1Cc2n(nc(c2)C#N)CCC1)c1occc1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H14N6O2/c16-8-11-7-12-9-20(4-2-5-21(12)18-11)10-14-17-15(19-23-14)13-3-1-6-22-13/h1,3,6-7H,2,4-5,9-10H2
• InChIKey: GWNPJMWUFRNJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.078686
• LogD (pH = 7.4): 1.3817631
• Log P: 1.3873901
• Molar Refractivity: 103.9853 cm^3
• Polarizability: 30.815176 Å^3
• Polar Surface Area: 96.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.83
• LOG S: -1.43
• Polar Surface Area: 96.91 Å^2
• Rotatable Bonds: 3