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

• ChemBase编号: 649338
• 分子式: C13H11N5S
• 平均质量: 269.32494
• 单一同位素质量: 269.07351638
• SMILES: n12c(c3c(n(nc3)C)C)nnc1sc1c2cccc1
• Canonical SMILES: Cn1ncc(c1C)c1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C13H11N5S/c1-8-9(7-14-17(8)2)12-15-16-13-18(12)10-5-3-4-6-11(10)19-13/h3-7H,1-2H3
• InChIKey: SIMXKDWIIDQKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,5-dimethyl-1H-pyrazol-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-(1,5-dimethylpyrazol-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-(1,5-dimethyl-1H-pyrazol-4-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): 1.6099018
• LogD (pH = 7.4): 1.6099738
• Log P: 1.6099746
• 摩尔折射率: 108.9951 cm^3
• 极化性: 29.224401 Å^3
• 极化表面积: 48.01 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: 1.98
• LOG S: -3.96
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 1