2-[3-(1H-indol-3-yl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 591618
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CCO)CSc1n(cnn1)C
• Canonical SMILES: OCCn1nc(nc1CSc1nncn1C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N7OS/c1-22-10-18-20-16(22)25-9-14-19-15(21-23(14)6-7-24)12-8-17-13-5-3-2-4-11(12)13/h2-5,8,10,17,24H,6-7,9H2,1H3
• InChIKey: HDXHKJCPSMASQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-indol-3-yl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(1H-indol-3-yl)-5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1,2,4-triazol-1-yl]ethanol
• 别名: 2-(3-(1H-indol-3-yl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-1H-1,2,4-triazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.237376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3171781
• LogD (pH = 7.4): 1.317307
• Log P: 1.3173093
• 摩尔折射率: 121.3125 cm^3
• 极化性: 38.163483 Å^3
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 97.44 Å^2
• 可自由旋转的化学键: 6