2-(3-methyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 497504
• 分子式: C14H12N4O2S
• 平均质量: 300.33568
• 单一同位素质量: 300.06809664
• SMILES: c1(c2c3c(cs2)OCCO3)n(nc(n1)C)c1ncccc1
• Canonical SMILES: Cc1nn(c(n1)c1scc2c1OCCO2)c1ccccn1
• InChI: InChI=1S/C14H12N4O2S/c1-9-16-14(18(17-9)11-4-2-3-5-15-11)13-12-10(8-21-13)19-6-7-20-12/h2-5,8H,6-7H2,1H3
• InChIKey: ZJGIRASSBXWQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 2-(3-methyl-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1,2,4-triazol-1-yl)pyridine
• 别名: 2-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.81
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 2

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.354574
• LogD (pH = 7.4): 2.354619
• Log P: 2.3546197
• 摩尔折射率: 89.3237 cm^3
• 极化性: 29.993635 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5