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

• ChemBase编号: 750775
• 分子式: C13H8N4S
• 平均质量: 252.29442
• 单一同位素质量: 252.04696728
• SMILES: n12c(nnc1c1ccncc1)sc1c2cccc1
• Canonical SMILES: n1ccc(cc1)c1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C13H8N4S/c1-2-4-11-10(3-1)17-12(15-16-13(17)18-11)9-5-7-14-8-6-9/h1-8H
• InChIKey: KLLIZGMQMRMNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-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-(pyridin-4-yl)-7-thia-2,4,5-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),3,5,8,10-pentaene
• 别名: 3-(4-pyridinyl)[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): 1.7602868
• LogD (pH = 7.4): 1.7648226
• Log P: 1.7648809
• 摩尔折射率: 92.7851 cm^3
• 极化性: 27.99671 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: 2.04
• LOG S: -3.89
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 1