bis(2-chloroethyl)({2-[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]ethenyl})amine

• ChemBase编号: 83619
• 分子式: C14H17Cl2N5
• 平均质量: 326.22428
• 单一同位素质量: 325.08610093
• SMILES: n1(c2ccc(cc2)C)c(nnn1)/C=C/N(CCCl)CCCl
• Canonical SMILES: ClCCN(/C=C/c1nnnn1c1ccc(cc1)C)CCCl
• InChI: InChI=1S/C14H17Cl2N5/c1-12-2-4-13(5-3-12)21-14(17-18-19-21)6-9-20(10-7-15)11-8-16/h2-6,9H,7-8,10-11H2,1H3
• InChIKey: LWVMHUUIXPCAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2-chloroethyl)({2-[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]ethenyl})amine
• IUPAC传统名: bis(2-chloroethyl)({2-[1-(4-methylphenyl)-1,2,3,4-tetrazol-5-yl]ethenyl})amine
• 别名: N1,N1-di(2-chloroethyl)-2-[1-(4-methylphenyl)-1H-1,2,3,4-tetraazol-5-yl]eth-1-en-1-amine

登记号

• MDL号: MFCD00102909
• PubChem SID: 162070736
• PubChem CID: 5709264

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3987792
• LogD (pH = 7.4): 3.4031084
• Log P: 3.403164
• 摩尔折射率: 89.5136 cm^3
• 极化性: 33.09825 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true