3-(2,4,5-trimethylphenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

• ChemBase编号: 635932
• 分子式: C15H14N6
• 平均质量: 278.31186
• 单一同位素质量: 278.12799448
• SMILES: n12c(nnc2ccc2n1cnn2)c1cc(c(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(cc1c1nnc2n1n1cnnc1cc2)C
• InChI: InChI=1S/C15H14N6/c1-9-6-11(3)12(7-10(9)2)15-19-18-14-5-4-13-17-16-8-20(13)21(14)15/h4-8H,1-3H3
• InChIKey: LLKOGHLYNRBZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4,5-trimethylphenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• IUPAC传统名: 3-(2,4,5-trimethylphenyl)-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• 别名: 1-(2,4,5-trimethylphenyl)bis[1,2,4]triazolo[3,4-f:4',3'-b]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8812697
• LogD (pH = 7.4): 2.8813386
• Log P: 2.8813396
• 摩尔折射率: 114.4404 cm^3
• 极化性: 30.040295 Å^3
• 极化表面积: 60.38 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: 4
• 质子供体: 0
• Log P: -1.11
• LOG S: -1.59
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 1