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

• ChemBase编号: 413528
• 分子式: C15H14N6O
• 平均质量: 294.31126
• 单一同位素质量: 294.1229091
• SMILES: n12n3c(nnc3)ccc2nnc1c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)c1nnc2n1n1cnnc1cc2
• InChI: InChI=1S/C15H14N6O/c1-2-9-22-12-5-3-11(4-6-12)15-19-18-14-8-7-13-17-16-10-20(13)21(14)15/h3-8,10H,2,9H2,1H3
• InChIKey: DHRFNAUNLAXAHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0626638
• LogD (pH = 7.4): 2.0627337
• Log P: 2.0627344
• 摩尔折射率: 115.0526 cm^3
• 极化性: 30.953829 Å^3
• 极化表面积: 69.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.14
• LOG S: -1.68
• 极化表面积: 69.61 Å^2
• 可自由旋转的化学键: 4