5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 568066
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)C1CN(C(=O)C1)CC(C)C)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)9-21-10-13(6-16(21)23)17(24)20-4-3-5-22-15(11-20)7-14(8-18)19-22/h7,12-13H,3-6,9-11H2,1-2H3
• InChIKey: LQSCJTGYMIFDEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-[(1-isobutyl-5-oxopyrrolidin-3-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.110145964
• LogD (pH = 7.4): 0.11014703
• Log P: 0.110147044
• Molar Refractivity: 100.2398 cm^3
• Polarizability: 33.913986 Å^3
• Polar Surface Area: 82.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -2.99
• Polar Surface Area: 82.23 Å^2
• Rotatable Bonds: 3