1-{2-[1-(2,5-dimethylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 722109
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: n1(c(nc(n1)CCSC)CCn1nnnc1C)c1c(ccc(c1)C)C
• Canonical SMILES: CSCCc1nn(c(n1)CCn1nnnc1C)c1cc(C)ccc1C
• InChI: InChI=1S/C17H23N7S/c1-12-5-6-13(2)15(11-12)24-17(18-16(20-24)8-10-25-4)7-9-23-14(3)19-21-22-23/h5-6,11H,7-10H2,1-4H3
• InChIKey: LFMBSLXYHGTOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(2,5-dimethylphenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]ethyl}-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{2-[2-(2,5-dimethylphenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]ethyl}-5-methyl-1,2,3,4-tetrazole
• 别名: 1-(2-{1-(2,5-dimethylphenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.442716
• LogD (pH = 7.4): 3.4428728
• Log P: 3.4428747
• 摩尔折射率: 115.9381 cm^3
• 极化性: 38.500698 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.23
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7