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

• ChemBase编号: 729305
• 分子式: C11H15N5OS3
• 平均质量: 329.4647
• 单一同位素质量: 329.04387313
• SMILES: n1(c(nnc1)SCCNC(=O)CSc1nc(cs1)C)C
• Canonical SMILES: O=C(CSc1scc(n1)C)NCCSc1nncn1C
• InChI: InChI=1S/C11H15N5OS3/c1-8-5-19-11(14-8)20-6-9(17)12-3-4-18-10-15-13-7-16(10)2/h5,7H,3-4,6H2,1-2H3,(H,12,17)
• InChIKey: DBOBACZHOKEQDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.592294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6583408
• LogD (pH = 7.4): 0.65851355
• Log P: 0.65851575
• 摩尔折射率: 85.6333 cm^3
• 极化性: 31.966875 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: 1.63
• LOG S: -2.99
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7