5-{3-azaspiro[5.5]undecan-9-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 642471
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: c12n(nc(c1)C#N)CCCN(C2)C1CCC2(CC1)CCNCC2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H27N5/c19-13-15-12-17-14-22(10-1-11-23(17)21-15)16-2-4-18(5-3-16)6-8-20-9-7-18/h12,16,20H,1-11,14H2
• InChIKey: JLFICCBWBNDKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-azaspiro[5.5]undecan-9-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-{3-azaspiro[5.5]undecan-9-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-(3-azaspiro[5.5]undec-9-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8898458
• LogD (pH = 7.4): -1.6810865
• Log P: 1.6392776
• Molar Refractivity: 102.8957 cm^3
• Polarizability: 35.541325 Å^3
• Polar Surface Area: 56.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -1.96
• Polar Surface Area: 56.88 Å^2
• Rotatable Bonds: 1