6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase ID: 517178
• Molecular Formular: C20H19N5
• Molecular Mass: 329.39836
• Monoisotopic Mass: 329.16404563
• SMILES: c1(c([nH]nc1)C1CCN(c2nc(C#N)ccc2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H19N5/c21-13-17-7-4-8-19(23-17)25-11-9-16(10-12-25)20-18(14-22-24-20)15-5-2-1-3-6-15/h1-8,14,16H,9-12H2,(H,22,24)
• InChIKey: KEQVPIPTJFGYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile
• Synonyms: 6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.764186
• LogD (pH = 7.4): 3.764661
• Log P: 3.7646673
• Molar Refractivity: 99.5565 cm^3
• Polarizability: 38.187073 Å^3
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.77
• Polar Surface Area: 68.6 Å^2
• Rotatable Bonds: 3