3-{4-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase ID: 499467
• Molecular Formular: C19H20ClN5O
• Molecular Mass: 369.848
• Monoisotopic Mass: 369.13563797
• SMILES: c1(N2CCN(C/C(=C/c3c(ccc(c3)Cl)O)/C)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C/C(=C/c1cc(Cl)ccc1O)/C
• InChI: InChI=1S/C19H20ClN5O/c1-14(10-15-11-16(20)2-3-18(15)26)13-24-6-8-25(9-7-24)19-17(12-21)22-4-5-23-19/h2-5,10-11,26H,6-9,13H2,1H3/b14-10+
• InChIKey: XMXMWHVOYQJOMI-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC Traditional name: 3-{4-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyrazine-2-carbonitrile
• Synonyms: 3-{4-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyrazine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.79767
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0007634
• LogD (pH = 7.4): 3.1144712
• Log P: 3.2076979
• Molar Refractivity: 103.8849 cm^3
• Polarizability: 38.941193 Å^3
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -2.83
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 4