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

• ChemBase编号: 455093
• 分子式: C13H7F3N6
• 平均质量: 304.2300896
• 单一同位素质量: 304.06842891
• SMILES: n12n3c(nnc3)ccc2nnc1c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1nnc2n1n1cnnc1cc2)(F)F
• InChI: InChI=1S/C13H7F3N6/c14-13(15,16)9-3-1-2-8(6-9)12-20-19-11-5-4-10-18-17-7-21(10)22(11)12/h1-7H
• InChIKey: HQVWJYPVKZWWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(trifluoromethyl)phenyl]-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-[3-(trifluoromethyl)phenyl]-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• 别名: 1-[3-(trifluoromethyl)phenyl]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): 2.218858
• LogD (pH = 7.4): 2.218923
• Log P: 2.2189238
• 摩尔折射率: 105.2905 cm^3
• 极化性: 25.933622 Å^3
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.81
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 1