3-(1,3-thiazol-2-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.02,6]dodeca-1(12),3,5,8,10-pentaene

• ChemBase编号: 493647
• 分子式: C11H6N4S2
• 平均质量: 258.32214
• 单一同位素质量: 258.00338821
• SMILES: n12c(nnc1c1nccs1)sc1c2cccc1
• Canonical SMILES: c1csc(n1)c1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C11H6N4S2/c1-2-4-8-7(3-1)15-9(10-12-5-6-16-10)13-14-11(15)17-8/h1-6H
• InChIKey: BSLADSHUZANAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-thiazol-2-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• IUPAC传统名: 3-(1,3-thiazol-2-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• 别名: 3-(1,3-thiazol-2-yl)[1,2,4]triazolo[3,4-b][1,3]benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.018878
• LogD (pH = 7.4): 2.0188909
• Log P: 2.0188909
• 摩尔折射率: 100.1158 cm^3
• 极化性: 26.02693 Å^3
• 极化表面积: 43.08 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.94
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 1