2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 727259
• 分子式: C14H21N5OS2
• 平均质量: 339.47944
• 单一同位素质量: 339.11875232
• SMILES: n1(c(nnc1C)SCCNC(=O)Cc1sc(nc1C)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Cc2sc(nc2C)C)nnc1C
• InChI: InChI=1S/C14H21N5OS2/c1-5-19-10(3)17-18-14(19)21-7-6-15-13(20)8-12-9(2)16-11(4)22-12/h5-8H2,1-4H3,(H,15,20)
• InChIKey: NLXYEQPFNXXVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.112939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.55019146
• LogD (pH = 7.4): 0.5524949
• Log P: 0.5525243
• 摩尔折射率: 91.8906 cm^3
• 极化性: 34.21918 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.68
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7