13-amino-11-(4-fluorophenyl)-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile

• ChemBase编号: 229898
• 分子式: C19H10FN5
• 平均质量: 327.3146032
• 单一同位素质量: 327.09202357
• SMILES: n12c(c(c(c(c1N)C#N)c1ccc(cc1)F)C#N)nc1c2cccc1
• Canonical SMILES: N#Cc1c(c2ccc(cc2)F)c(C#N)c2n(c1N)c1ccccc1n2
• InChI: InChI=1S/C19H10FN5/c20-12-7-5-11(6-8-12)17-13(9-21)18(23)25-16-4-2-1-3-15(16)24-19(25)14(17)10-22/h1-8H,23H2
• InChIKey: XXKPSWDJOOCQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-amino-11-(4-fluorophenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
• IUPAC传统名: 13-amino-11-(4-fluorophenyl)-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaene-10,12-dicarbonitrile
• 别名: 1-Amino-3-(4-fluoro-phenyl)-benzo[4,5]imidazo[1,2-a]pyridine-2,4-dicarbonitrile

登记号

• MDL号: MFCD00694293
• PubChem SID: 164285808
• PubChem CID: 830217

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8983314
• LogD (pH = 7.4): 2.9263916
• Log P: 2.9267623
• 摩尔折射率: 92.6416 cm^3
• 极化性: 36.219753 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%