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

• ChemBase编号: 499467
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.79767
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0007634
• LogD (pH = 7.4): 3.1144712
• Log P: 3.2076979
• 摩尔折射率: 103.8849 cm^3
• 极化性: 38.941193 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.83
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4