1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazole

• ChemBase编号: 596905
• 分子式: C13H20N4S2
• 平均质量: 296.4547
• 单一同位素质量: 296.11293866
• SMILES: c1(sc(nc1C)CC)Cn1nnc(c1)CC(SC)C
• Canonical SMILES: CSC(Cc1nnn(c1)Cc1sc(nc1C)CC)C
• InChI: InChI=1S/C13H20N4S2/c1-5-13-14-10(3)12(19-13)8-17-7-11(15-16-17)6-9(2)18-4/h7,9H,5-6,8H2,1-4H3
• InChIKey: KUHILPVFJQTXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(methylsulfanyl)propyl]-1,2,3-triazole
• 别名: 1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(methylthio)propyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.99021
• LogD (pH = 7.4): 2.9931786
• Log P: 2.9932165
• 摩尔折射率: 92.7233 cm^3
• 极化性: 31.112635 Å^3
• 极化表面积: 43.6 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: 2.44
• LOG S: -3.45
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6