4-[5-(prop-2-en-1-ylsulfanyl)-1H-1,2,3,4-tetrazol-1-yl]phenyl 3-chloro-2,2-dimethylpropanoate

• ChemBase编号: 79404
• 分子式: C15H17ClN4O2S
• 平均质量: 352.83908
• 单一同位素质量: 352.07607448
• SMILES: n1(c2ccc(cc2)OC(=O)C(CCl)(C)C)c(nnn1)SCC=C
• Canonical SMILES: C=CCSc1nnnn1c1ccc(cc1)OC(=O)C(CCl)(C)C
• InChI: InChI=1S/C15H17ClN4O2S/c1-4-9-23-14-17-18-19-20(14)11-5-7-12(8-6-11)22-13(21)15(2,3)10-16/h4-8H,1,9-10H2,2-3H3
• InChIKey: ZGWQIRGFKKXJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(prop-2-en-1-ylsulfanyl)-1H-1,2,3,4-tetrazol-1-yl]phenyl 3-chloro-2,2-dimethylpropanoate
• IUPAC传统名: 4-[5-(prop-2-en-1-ylsulfanyl)-1,2,3,4-tetrazol-1-yl]phenyl 3-chloro-2,2-dimethylpropanoate
• 别名: 4-[5-(allylthio)-1H-1,2,3,4-tetraazol-1-yl]phenyl 3-chloro-2,2-dimethylpropanoate

登记号

• MDL号: MFCD00100014
• PubChem SID: 162044167
• PubChem CID: 2775055

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.431227
• LogD (pH = 7.4): 4.431227
• Log P: 4.431227
• 摩尔折射率: 94.0975 cm^3
• 极化性: 35.8135 Å^3
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true