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

• ChemBase编号: 159892
• 分子式: C19H20N4
• 平均质量: 304.3889
• 单一同位素质量: 304.16879666
• SMILES: c1ccc2c(c1)c(ccc2)Cc1nn(c(c1C#N)N)C(C)(C)C
• Canonical SMILES: N#Cc1c(nn(c1N)C(C)(C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H20N4/c1-19(2,3)23-18(21)16(12-20)17(22-23)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10H,11,21H2,1-3H3
• InChIKey: NOYZXFGYSZASPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazole-4-carbonitrile
• IUPAC传统名: 5-amino-1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazole-4-carbonitrile
• 别名: 5-Amino-1-(1,1-dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazole-4-carbonitrile5-Amino-1-(tert-butyl)-3-(1-naphthalenylmethyl)-1H-pyrazole-4-carbonitrile; 5-Amino-1-tert-butyl-3-(1'-naphthylmethyl)-4-cyanopyrazole

登记号

• CAS号: 221243-77-2
• PubChem SID: 162254027
• PubChem CID: 5050726

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.52548
• LogD (pH = 7.4): 3.5266979
• Log P: 3.5267136
• 摩尔折射率: 104.2059 cm^3
• 极化性: 36.301464 Å^3
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A603002

A highly potent (IC50=1.5nM) and uniquely specific tyrosine kinase inhibitor of a rationally engineered v-Src tyrosine kinase.

参考文献

• Bishop, A.C., et al.: J. Am. Chem. Soc., 121, 627 (1999)