4-ethyl-3-methyl-5-({2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-4H-1,2,4-triazole

• ChemBase编号: 504553
• 分子式: C15H19N5S2
• 平均质量: 333.47486
• 单一同位素质量: 333.10818763
• SMILES: n1(c(nnc1C)SCCn1c(c2c(ccs2)C)ncc1)CC
• Canonical SMILES: CCn1c(SCCn2ccnc2c2sccc2C)nnc1C
• InChI: InChI=1S/C15H19N5S2/c1-4-20-12(3)17-18-15(20)22-10-8-19-7-6-16-14(19)13-11(2)5-9-21-13/h5-7,9H,4,8,10H2,1-3H3
• InChIKey: GMNKJFYIRVBMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-methyl-5-({2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}sulfanyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-ethyl-3-methyl-5-({2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}sulfanyl)-1,2,4-triazole
• 别名: 4-ethyl-3-methyl-5-({2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}thio)-4H-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): 2.600554
• LogD (pH = 7.4): 2.8677788
• Log P: 2.8729212
• 摩尔折射率: 104.7236 cm^3
• 极化性: 35.403595 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: 2.86
• LOG S: -4.07
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6