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

• ChemBase编号: 699277
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: c1(n(nc(n1)CCSC)c1ccc(cc1)OC)Cn1nnnc1
• Canonical SMILES: CSCCc1nn(c(n1)Cn1cnnn1)c1ccc(cc1)OC
• InChI: InChI=1S/C14H17N7OS/c1-22-12-5-3-11(4-6-12)21-14(9-20-10-15-18-19-20)16-13(17-21)7-8-23-2/h3-6,10H,7-9H2,1-2H3
• InChIKey: AZYRLVQJAAQAMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8184903
• LogD (pH = 7.4): 1.8185296
• Log P: 1.8185301
• 摩尔折射率: 103.1788 cm^3
• 极化性: 33.98634 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.27
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 7