6-{4-[2-(1H-pyrazol-1-yl)butanoyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase ID: 737051
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1ccc(cn1)C#N)n1cccn1
• InChI: InChI=1S/C17H20N6O/c1-2-15(23-7-3-6-20-23)17(24)22-10-8-21(9-11-22)16-5-4-14(12-18)13-19-16/h3-7,13,15H,2,8-11H2,1H3
• InChIKey: YMAXPDQLCLZVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[2-(1H-pyrazol-1-yl)butanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 6-{4-[2-(pyrazol-1-yl)butanoyl]piperazin-1-yl}pyridine-3-carbonitrile
• Synonyms: 6-{4-[2-(1H-pyrazol-1-yl)butanoyl]-1-piperazinyl}nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5813624
• LogD (pH = 7.4): 1.5818995
• Log P: 1.5819064
• Molar Refractivity: 102.1063 cm^3
• Polarizability: 34.030155 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.85
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 4