3-(3-fluoro-2,4-dimethylphenyl)-12-methyl-1,2,4,5,10,11-hexaazatricyclo[7.3.0.02,6]dodeca-3,5,7,9,11-pentaene

• ChemBase编号: 495179
• 分子式: C15H13FN6
• 平均质量: 296.3023232
• 单一同位素质量: 296.11857267
• SMILES: n12c(nnc2ccc2n1c(nn2)C)c1c(c(c(cc1)C)F)C
• Canonical SMILES: Fc1c(C)ccc(c1C)c1nnc2n1n1c(C)nnc1cc2
• InChI: InChI=1S/C15H13FN6/c1-8-4-5-11(9(2)14(8)16)15-20-19-13-7-6-12-18-17-10(3)21(12)22(13)15/h4-7H,1-3H3
• InChIKey: SAFHCDWMOSCONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-2,4-dimethylphenyl)-12-methyl-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-fluoro-2,4-dimethylphenyl)-12-methyl-1,2,4,5,10,11-hexaazatricyclo[7.3.0.0^2,^6]dodeca-3,5,7,9,11-pentaene
• 别名: 1-(3-fluoro-2,4-dimethylphenyl)-8-methylbis[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): 2.633494
• LogD (pH = 7.4): 2.6336825
• Log P: 2.6336849
• 摩尔折射率: 114.0563 cm^3
• 极化性: 29.72829 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: -1.15
• LOG S: -1.69
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 1