2-(3-{1-[(2R)-2-hydroxy-2-phenylethyl]-1H-pyrazol-3-yl}phenyl)pyridine-4-carbonitrile

• ChemBase ID: 360747
• Molecular Formular: C23H18N4O
• Molecular Mass: 366.41522
• Monoisotopic Mass: 366.14806122
• SMILES: n1n(ccc1c1cc(c2nccc(C#N)c2)ccc1)C[C@@H](c1ccccc1)O
• Canonical SMILES: N#Cc1ccnc(c1)c1cccc(c1)c1ccn(n1)C[C@@H](c1ccccc1)O
• InChI: InChI=1S/C23H18N4O/c24-15-17-9-11-25-22(13-17)20-8-4-7-19(14-20)21-10-12-27(26-21)16-23(28)18-5-2-1-3-6-18/h1-14,23,28H,16H2/t23-/m0/s1
• InChIKey: GEGZKLVLPDIAIS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[(2R)-2-hydroxy-2-phenylethyl]-1H-pyrazol-3-yl}phenyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(3-{1-[(2R)-2-hydroxy-2-phenylethyl]pyrazol-3-yl}phenyl)pyridine-4-carbonitrile
• Synonyms: 2-(3-{1-[(2R)-2-hydroxy-2-phenylethyl]-1H-pyrazol-3-yl}phenyl)isonicotinonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.47
• LOG S: -5.1
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 118.6296 cm^3
• Polarizability: 43.879124 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.961032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1997113
• LogD (pH = 7.4): 4.1998177
• Log P: 4.199819