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

• ChemBase ID: 643914
• Molecular Formular: C22H17N5O
• Molecular Mass: 367.40328
• Monoisotopic Mass: 367.14331019
• SMILES: n1n(ccc1c1cc(c2c(C#N)nccn2)ccc1)C[C@@H](c1ccccc1)O
• Canonical SMILES: N#Cc1nccnc1c1cccc(c1)c1ccn(n1)C[C@@H](c1ccccc1)O
• InChI: InChI=1S/C22H17N5O/c23-14-20-22(25-11-10-24-20)18-8-4-7-17(13-18)19-9-12-27(26-19)15-21(28)16-5-2-1-3-6-16/h1-13,21,28H,15H2/t21-/m0/s1
• InChIKey: ZHBVHDRUWGDPNR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.96103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3678923
• LogD (pH = 7.4): 3.3679957
• Log P: 3.3679972
• Molar Refractivity: 116.1007 cm^3
• Polarizability: 42.959797 Å^3
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -4.37
• Polar Surface Area: 87.62 Å^2
• Rotatable Bonds: 5