2-amino-3-cyano-5-{[(2,4-dichloro-5-methylphenyl)sulfanyl]methyl}pyrazin-1-ium-1-olate

• ChemBase编号: 79088
• 分子式: C13H10Cl2N4OS
• 平均质量: 341.2157
• 单一同位素质量: 339.99523732
• SMILES: [n+]1(cc(nc(c1N)C#N)CSc1cc(c(cc1Cl)Cl)C)[O-]
• Canonical SMILES: N#Cc1nc(CSc2cc(C)c(cc2Cl)Cl)c[n+](c1N)[O-]
• InChI: InChI=1S/C13H10Cl2N4OS/c1-7-2-12(10(15)3-9(7)14)21-6-8-5-19(20)13(17)11(4-16)18-8/h2-3,5H,6,17H2,1H3
• InChIKey: QZAFMURDSJIDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-cyano-5-{[(2,4-dichloro-5-methylphenyl)sulfanyl]methyl}pyrazin-1-ium-1-olate
• IUPAC传统名: 2-amino-3-cyano-5-{[(2,4-dichloro-5-methylphenyl)sulfanyl]methyl}pyrazin-1-ium-1-olate
• 别名: 2-amino-3-cyano-5-{[(2,4-dichloro-5-methylphenyl)thio]methyl}pyrazin-1-ium-1-olate

登记号

• MDL号: MFCD00206084
• PubChem SID: 162043851
• PubChem CID: 2774679

理论计算性质

• Acid pKa: 14.290525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7919815
• LogD (pH = 7.4): 2.7919815
• Log P: 2.7919815
• 摩尔折射率: 86.3532 cm^3
• 极化性: 32.071556 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true