1-(4-chloro-3-nitrophenyl)-2-{[5-(4-pentylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

• ChemBase编号: 86470
• 分子式: C21H21ClN4O3S
• 平均质量: 444.93444
• 单一同位素质量: 444.10228923
• SMILES: [nH]1c(nnc1SCC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)c1nnc([nH]1)SCC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C21H21ClN4O3S/c1-2-3-4-5-14-6-8-15(9-7-14)20-23-21(25-24-20)30-13-19(27)16-10-11-17(22)18(12-16)26(28)29/h6-12H,2-5,13H2,1H3,(H,23,24,25)
• InChIKey: RBZWHHRWKYUYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-3-nitrophenyl)-2-{[5-(4-pentylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-(4-chloro-3-nitrophenyl)-2-{[5-(4-pentylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
• 别名: 1-(4-chloro-3-nitrophenyl)-2-{[5-(4-pentylphenyl)-4H-1,2,4-triazol-3-yl]thio}ethan-1-one

登记号

• MDL号: MFCD00662609
• PubChem SID: 162073586
• PubChem CID: 2798999

理论计算性质

• Acid pKa: 8.350971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.9875574
• LogD (pH = 7.4): 5.9479957
• Log P: 5.988175
• 摩尔折射率: 132.1868 cm^3
• 极化性: 45.840614 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false