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

• ChemBase ID: 863536
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(N2CCN(C(=O)CCCc3c[nH]nc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H20N6O/c18-11-15-4-2-6-19-17(15)23-9-7-22(8-10-23)16(24)5-1-3-14-12-20-21-13-14/h2,4,6,12-13H,1,3,5,7-10H2,(H,20,21)
• InChIKey: DRSUOSQNOLEEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4148242
• LogD (pH = 7.4): 1.4158331
• Log P: 1.415846
• Molar Refractivity: 92.2974 cm^3
• Polarizability: 34.031433 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.44
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5