4-[(E)-2-(dimethylamino)ethenyl]-8-phenylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile

• ChemBase编号: 61042
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: c12n(c(c(nn2)C#N)/C=C/N(C)C)ncc1c1ccccc1
• Canonical SMILES: N#Cc1nnc2n(c1/C=C/N(C)C)ncc2c1ccccc1
• InChI: InChI=1S/C16H14N6/c1-21(2)9-8-15-14(10-17)19-20-16-13(11-18-22(15)16)12-6-4-3-5-7-12/h3-9,11H,1-2H3/b9-8+
• InChIKey: IDCKAAMJPARHBL-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(E)-2-(dimethylamino)ethenyl]-8-phenylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• IUPAC传统名: 4-[(E)-2-(dimethylamino)ethenyl]-8-phenylpyrazolo[3,2-c][1,2,4]triazine-3-carbonitrile
• 别名: 4-[(E)-2-(Dimethylamino)vinyl]-8-phenylpyrazolo-[5,1-c][1,2,4]triazine-3-carbonitrile

登记号

• MDL号: MFCD19103600
• PubChem SID: 162026783
• PubChem CID: 56760875

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.670938
• LogD (pH = 7.4): 1.7425427
• Log P: 1.8071127
• 摩尔折射率: 97.391 cm^3
• 极化性: 32.650093 Å^3
• 极化表面积: 70.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false