5-[2-(3,6-dichloro-9H-carbazol-9-yl)ethyl]-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 240069
• 分子式: C20H18Cl2N4S
• 平均质量: 417.35472
• 单一同位素质量: 416.06292296
• SMILES: n1(c(nnc1CCn1c2c(c3c1ccc(c3)Cl)cc(cc2)Cl)S)CC(=C)C
• Canonical SMILES: CC(=C)Cn1c(nnc1S)CCn1c2ccc(cc2c2c1ccc(c2)Cl)Cl
• InChI: InChI=1S/C20H18Cl2N4S/c1-12(2)11-26-19(23-24-20(26)27)7-8-25-17-5-3-13(21)9-15(17)16-10-14(22)4-6-18(16)25/h3-6,9-10H,1,7-8,11H2,2H3,(H,24,27)
• InChIKey: AONPIOZMEQYYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3,6-dichloro-9H-carbazol-9-yl)ethyl]-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-[2-(3,6-dichlorocarbazol-9-yl)ethyl]-4-(2-methylprop-2-en-1-yl)-1,2,4-triazole-3-thiol
• 别名: 5-[2-(3,6-dichloro-9H-carbazol-9-yl)ethyl]-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD01166536
• PubChem SID: 164295979
• PubChem CID: 1016057

理论计算性质

• Acid pKa: 7.9956565
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.4524884
• LogD (pH = 7.4): 5.360035
• Log P: 5.454126
• 摩尔折射率: 115.613 cm^3
• 极化性: 46.005974 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.257

产品相关信息

• 纯度: 95%