4-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-3-nitrobenzonitrile

• ChemBase编号: 82533
• 分子式: C14H9Cl2N7O2S
• 平均质量: 410.23796
• 单一同位素质量: 408.99154892
• SMILES: n1(c(nnc1Cn1c(c(Cl)nc1)Cl)Sc1c(cc(cc1)C#N)[N+](=O)[O-])C
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])Sc1nnc(n1C)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C14H9Cl2N7O2S/c1-21-11(6-22-7-18-12(15)13(22)16)19-20-14(21)26-10-3-2-8(5-17)4-9(10)23(24)25/h2-4,7H,6H2,1H3
• InChIKey: XSLRIARNKJHXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)-3-nitrobenzonitrile
• IUPAC传统名: 4-({5-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl}sulfanyl)-3-nitrobenzonitrile
• 别名: 4-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-3-nitrobenzonitrile

登记号

• MDL号: MFCD00113350
• PubChem SID: 162069652
• PubChem CID: 2778706

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.831687
• LogD (pH = 7.4): 2.8331838
• Log P: 2.8332028
• 摩尔折射率: 101.7925 cm^3
• 极化性: 36.657425 Å^3
• 极化表面积: 118.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true