2-methyl-3-{[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-1H-indole

• ChemBase编号: 825500
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: n12c(sc(n2)Cc2c([nH]c3c2cccc3)C)nnc1C1OCCC1
• Canonical SMILES: Cc1[nH]c2c(c1Cc1nn3c(s1)nnc3C1CCCO1)cccc2
• InChI: InChI=1S/C17H17N5OS/c1-10-12(11-5-2-3-6-13(11)18-10)9-15-21-22-16(14-7-4-8-23-14)19-20-17(22)24-15/h2-3,5-6,14,18H,4,7-9H2,1H3
• InChIKey: CIPBCHOEYNKVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-1H-indole
• IUPAC传统名: 2-methyl-3-{[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-1H-indole
• 别名: 2-methyl-3-{[3-(tetrahydrofuran-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}-1H-indole

理论计算性质

Provided by Chembridge

• LOG S: -4.59
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.12

JChem

• 摩尔折射率: 115.4045 cm^3
• 极化性: 35.874905 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.388494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6446702
• LogD (pH = 7.4): 2.6446702
• Log P: 2.6446702