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

• ChemBase编号: 705287
• 分子式: C12H9N5S
• 平均质量: 255.29836
• 单一同位素质量: 255.05786631
• SMILES: c1(n2c(nn1)sc1c2cccc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnc2n1c1ccccc1s2
• InChI: InChI=1S/C12H9N5S/c1-16-7-6-13-10(16)11-14-15-12-17(11)8-4-2-3-5-9(8)18-12/h2-7H,1H3
• InChIKey: ARBUWGCDFHSPOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-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-methylimidazol-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-methyl-1H-imidazol-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): 1.4308921
• LogD (pH = 7.4): 1.4648502
• Log P: 1.4653043
• 摩尔折射率: 102.7589 cm^3
• 极化性: 26.793722 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: 1.55
• LOG S: -3.5
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 1