13-amino-11-(4-fluorophenyl)-8-thia-1-azatricyclo[7.4.0.02,7]trideca-2,4,6,9,12-pentaene-10,12-dicarbonitrile

• ChemBase编号: 229897
• 分子式: C19H11FN4S
• 平均质量: 346.3808432
• 单一同位素质量: 346.06884559
• SMILES: c12=C(C(C(=C(n1c1c(s2)cccc1)N)C#N)c1ccc(cc1)F)C#N
• Canonical SMILES: N#CC1=C(N)n2c(=C(C1c1ccc(cc1)F)C#N)sc1c2cccc1
• InChI: InChI=1S/C19H11FN4S/c20-12-7-5-11(6-8-12)17-13(9-21)18(23)24-15-3-1-2-4-16(15)25-19(24)14(17)10-22/h1-8,17H,23H2
• InChIKey: DIFAFERPPRKVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-amino-11-(4-fluorophenyl)-8-thia-1-azatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,12-pentaene-10,12-dicarbonitrile
• IUPAC传统名: 13-amino-11-(4-fluorophenyl)-8-thia-1-azatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,12-pentaene-10,12-dicarbonitrile
• 别名: 4-Amino-2-(4-fluoro-phenyl)-2H-9-thia-4a-aza-fluorene-1,3-dicarbonitrile

登记号

• MDL号: MFCD00835134
• PubChem SID: 164285807
• PubChem CID: 619747

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.062411
• LogD (pH = 7.4): 4.0626183
• Log P: 4.062621
• 摩尔折射率: 116.4915 cm^3
• 极化性: 35.532574 Å^3
• 极化表面积: 76.84 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%