5-amino-1-tert-butyl-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile

• ChemBase编号: 40250
• 分子式: C15H18N4
• 平均质量: 254.33022
• 单一同位素质量: 254.1531466
• SMILES: n1(c(c(c(n1)c1ccc(cc1)C)C#N)N)C(C)(C)C
• Canonical SMILES: N#Cc1c(nn(c1N)C(C)(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C15H18N4/c1-10-5-7-11(8-6-10)13-12(9-16)14(17)19(18-13)15(2,3)4/h5-8H,17H2,1-4H3
• InChIKey: FDNROCKESXLTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1-tert-butyl-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile
• IUPAC传统名: 5-amino-1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carbonitrile
• 别名: 5-Amino-1-(tert-butyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile; 5-Amino-1-(1,1-dimethylethyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile; 5-Amino-1-tert-butyl-3-(4-methylphenyl)-4-cyanopyrazole; 5-Amino-1-(tert-butyl)-4-cyano-3-(4-methylphenyl)-1H-pyrazole, 4-[5-Amino-1-(tert-butyl)-4-cyano-1H-pyrazol-3-yl]toluene

登记号

• CAS号: 186896-24-2
• MDL号: MFCD06200927
• PubChem SID: 162045013
• PubChem CID: 2763418

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1174912
• LogD (pH = 7.4): 3.1180172
• Log P: 3.1180239
• 摩尔折射率: 88.2477 cm^3
• 极化性: 30.137087 Å^3
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 155 - 159 °C; 155-159°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: > 95%; >95%

详细说明

Toronto Research Chemicals - A602970

A selective tyrosine kinase inhibitor.

参考文献

• Kmiecik, T., et al.: Mol. Cell. Biol., 8, 4541 (1988)
• Williams, J., et al.: J. Mol. Biol., 274, 757 (1988)
• LaFevre-Bernt, M., et al.: J. Biol. Chem., 273, 32129 (1988)