11-(4H-1,2,4-triazol-4-yl)-7-thia-2,5-diazatricyclo[6.4.0.02,6]dodeca-1(12),5,8,10-tetraene

• ChemBase编号: 661075
• 分子式: C11H9N5S
• 平均质量: 243.28766
• 单一同位素质量: 243.05786631
• SMILES: c12=NCCn1c1cc(n3cnnc3)ccc1s2
• Canonical SMILES: C1Cn2c(=N1)sc1c2cc(cc1)n1cnnc1
• InChI: InChI=1S/C11H9N5S/c1-2-10-9(16-4-3-12-11(16)17-10)5-8(1)15-6-13-14-7-15/h1-2,5-7H,3-4H2
• InChIKey: MJOCYNMHQUOAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4H-1,2,4-triazol-4-yl)-7-thia-2,5-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene
• IUPAC传统名: 11-(1,2,4-triazol-4-yl)-7-thia-2,5-diazatricyclo[6.4.0.0^2,^6]dodeca-1(12),5,8,10-tetraene
• 别名: 6-(4H-1,2,4-triazol-4-yl)-2,3-dihydroimidazo[2,1-b][1,3]benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0191891
• LogD (pH = 7.4): 1.027861
• Log P: 1.0279727
• 摩尔折射率: 80.0917 cm^3
• 极化性: 25.513355 Å^3
• 极化表面积: 46.31 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: 0.36
• LOG S: -1.29
• 极化表面积: 46.31 Å^2
• 可自由旋转的化学键: 1