5-({2-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 768819
• 分子式: C10H12N8S
• 平均质量: 276.32088
• 单一同位素质量: 276.09056342
• SMILES: c1(n(nnn1)C)SCCn1c(c2nc[nH]c2)ncc1
• Canonical SMILES: Cn1nnnc1SCCn1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C10H12N8S/c1-17-10(14-15-16-17)19-5-4-18-3-2-12-9(18)8-6-11-7-13-8/h2-3,6-7H,4-5H2,1H3,(H,11,13)
• InChIKey: RWJIBSHGAHJWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-({2-[2-(1H-imidazol-4-yl)imidazol-1-yl]ethyl}sulfanyl)-1-methyl-1,2,3,4-tetrazole
• 别名: 1-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.309567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3916542
• LogD (pH = 7.4): 0.6010053
• Log P: 0.60457087
• 摩尔折射率: 95.5949 cm^3
• 极化性: 27.37935 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.56
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5