3-(2-methylpropyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxin-5-yl}-1H-1,2,4-triazole

• ChemBase编号: 695953
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c1(c2nc(n[nH]2)CC(C)C)c2c(cs1)OCCO2
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1scc2c1OCCO2)C
• InChI: InChI=1S/C12H15N3O2S/c1-7(2)5-9-13-12(15-14-9)11-10-8(6-18-11)16-3-4-17-10/h6-7H,3-5H2,1-2H3,(H,13,14,15)
• InChIKey: NIOHVZFWXRQTKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.356557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6513913
• LogD (pH = 7.4): 2.6078098
• Log P: 2.6519887
• 摩尔折射率: 80.2693 cm^3
• 极化性: 26.813213 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3