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

• ChemBase编号: 653278
• 分子式: C17H20N4O2S2
• 平均质量: 376.4963
• 单一同位素质量: 376.1027679
• SMILES: c1(nc(n(n1)CC)CCS(=O)(=O)c1ccc(cc1)C)c1nc(sc1)C
• Canonical SMILES: CCn1nc(nc1CCS(=O)(=O)c1ccc(cc1)C)c1csc(n1)C
• InChI: InChI=1S/C17H20N4O2S2/c1-4-21-16(19-17(20-21)15-11-24-13(3)18-15)9-10-25(22,23)14-7-5-12(2)6-8-14/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: VOLNABFBLNOEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[2-(4-methylbenzenesulfonyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[2-(4-methylbenzenesulfonyl)ethyl]-1,2,4-triazole
• 别名: 1-ethyl-5-{2-[(4-methylphenyl)sulfonyl]ethyl}-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 19.161985
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1109738
• LogD (pH = 7.4): 3.1110156
• Log P: 3.111016
• 摩尔折射率: 121.1731 cm^3
• 极化性: 38.890484 Å^3
• 极化表面积: 77.74 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 6