3,5-dimethyl-7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase编号: 559304
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1Cc2n(c(nn2)C)C(C1)C
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C14H16N4O3S/c1-8-5-17(6-11-16-15-9(2)18(8)11)14(19)13-12-10(7-22-13)20-3-4-21-12/h7-8H,3-6H2,1-2H3
• InChIKey: SJTJCMXJUWMTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 3,5-dimethyl-7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.007291873
• LogD (pH = 7.4): 0.007754996
• Log P: 0.007760904
• 摩尔折射率: 81.6749 cm^3
• 极化性: 30.205362 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.19
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 1