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

• ChemBase编号: 229895
• 分子式: C20H14N4S
• 平均质量: 342.41696
• 单一同位素质量: 342.09391747
• SMILES: c12=C(C(C(=C(n1c1c(s2)cccc1)N)C#N)c1ccc(cc1)C)C#N
• Canonical SMILES: N#CC1=C(N)n2c(=C(C1c1ccc(cc1)C)C#N)sc1c2cccc1
• InChI: InChI=1S/C20H14N4S/c1-12-6-8-13(9-7-12)18-14(10-21)19(23)24-16-4-2-3-5-17(16)25-20(24)15(18)11-22/h2-9,18H,23H2,1H3
• InChIKey: QPGXAGXIJHJYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-amino-11-(4-methylphenyl)-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-methylphenyl)-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-p-tolyl-2H-9-thia-4a-aza-fluorene-1,3-dicarbonitrile

登记号

• CAS号: 85460-34-0
• MDL号: MFCD00266061
• PubChem SID: 164285805
• PubChem CID: 3807993

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4331303
• LogD (pH = 7.4): 4.433338
• Log P: 4.4333405
• 摩尔折射率: 121.3163 cm^3
• 极化性: 37.641865 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%