1-ethyl-5-{1-[3-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-5-yl}-1H-1,2,4-triazole

• ChemBase编号: 693243
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(c2ncnn2CC)c(ncn1CCCSC)c1ccccc1
• Canonical SMILES: CSCCCn1cnc(c1c1ncnn1CC)c1ccccc1
• InChI: InChI=1S/C17H21N5S/c1-3-22-17(18-12-20-22)16-15(14-8-5-4-6-9-14)19-13-21(16)10-7-11-23-2/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3
• InChIKey: XBMXRKNEPDDSTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{1-[3-(methylsulfanyl)propyl]-4-phenyl-1H-imidazol-5-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{3-[3-(methylsulfanyl)propyl]-5-phenylimidazol-4-yl}-1,2,4-triazole
• 别名: 1-ethyl-5-{1-[3-(methylthio)propyl]-4-phenyl-1H-imidazol-5-yl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1238563
• LogD (pH = 7.4): 3.162168
• Log P: 3.1626837
• 摩尔折射率: 118.3162 cm^3
• 极化性: 38.271263 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.76
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7