5-methyl-3-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]-1H-indole

• ChemBase编号: 374358
• 分子式: C12H12N4S
• 平均质量: 244.31548
• 单一同位素质量: 244.0782674
• SMILES: c1(c2nc(n[nH]2)SC)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: CSc1n[nH]c(n1)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C12H12N4S/c1-7-3-4-10-8(5-7)9(6-13-10)11-14-12(17-2)16-15-11/h3-6,13H,1-2H3,(H,14,15,16)
• InChIKey: MDLATYNBEFBRIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.291241
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5341806
• LogD (pH = 7.4): 3.4837437
• Log P: 3.534867
• 摩尔折射率: 82.8537 cm^3
• 极化性: 28.44551 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.66
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 2