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

• ChemBase编号: 726366
• 分子式: C16H21N7S
• 平均质量: 343.44984
• 单一同位素质量: 343.15791471
• SMILES: c1(nc(nn1CC)CCSC)c1ccc(Cn2nnnc2C)cc1
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(cc1)Cn1nnnc1C)CC
• InChI: InChI=1S/C16H21N7S/c1-4-22-16(17-15(19-22)9-10-24-3)14-7-5-13(6-8-14)11-23-12(2)18-20-21-23/h5-8H,4,9-11H2,1-3H3
• InChIKey: QTTGLLGPEAUZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}phenyl)methyl]-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[(4-{2-ethyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}phenyl)methyl]-5-methyl-1,2,3,4-tetrazole
• 别名: 1-(4-{1-ethyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}benzyl)-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): 2.835583
• LogD (pH = 7.4): 2.8356447
• Log P: 2.8356457
• 摩尔折射率: 132.2212 cm^3
• 极化性: 36.808426 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: 1.92
• LOG S: -3.34
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 7