1-benzyl-5-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazol-2-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 770653
• 分子式: C18H21N5S2
• 平均质量: 371.52284
• 单一同位素质量: 371.1238377
• SMILES: c1(c2n(nc(n2)CCSC)Cc2ccccc2)sc2=NCCn2c1C
• Canonical SMILES: CSCCc1nn(c(n1)c1sc2=NCCn2c1C)Cc1ccccc1
• InChI: InChI=1S/C18H21N5S2/c1-13-16(25-18-19-9-10-22(13)18)17-20-15(8-11-24-2)21-23(17)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
• InChIKey: DQROMDBHJYLMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazol-2-yl}-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-benzyl-5-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazol-2-yl}-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 2-{1-benzyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1389637
• LogD (pH = 7.4): 3.291146
• Log P: 3.2934792
• 摩尔折射率: 120.4927 cm^3
• 极化性: 40.49593 Å^3
• 极化表面积: 46.31 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: 2.79
• LOG S: -4.29
• 极化表面积: 46.31 Å^2
• 可自由旋转的化学键: 6