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

• ChemBase编号: 520198
• 分子式: C11H11N3O2S
• 平均质量: 249.28894
• 单一同位素质量: 249.05719761
• SMILES: c1(c2nc(n[nH]2)C2CC2)c2c(cs1)OCCO2
• Canonical SMILES: C1COc2c(O1)c(sc2)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H11N3O2S/c1-2-6(1)10-12-11(14-13-10)9-8-7(5-17-9)15-3-4-16-8/h5-6H,1-4H2,(H,12,13,14)
• InChIKey: RMMWAMIUDCZSEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.291453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9893554
• LogD (pH = 7.4): 1.9391501
• Log P: 1.990046
• 摩尔折射率: 73.892 cm^3
• 极化性: 24.268423 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -1.89
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 2