2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide

• ChemBase编号: 545529
• 分子式: C12H16N6OS2
• 平均质量: 324.42504
• 单一同位素质量: 324.08270116
• SMILES: c12nc(cn1CCS2)CNC(=O)CSc1nc(n[nH]1)CC
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCc1nc2n(c1)CCS2
• InChI: InChI=1S/C12H16N6OS2/c1-2-9-15-11(17-16-9)21-7-10(19)13-5-8-6-18-3-4-20-12(18)14-8/h6H,2-5,7H2,1H3,(H,13,19)(H,15,16,17)
• InChIKey: NHVMQRPHSZDNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}acetamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.246452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.600217
• LogD (pH = 7.4): 1.5867704
• Log P: 1.6434298
• 摩尔折射率: 85.7624 cm^3
• 极化性: 32.075405 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.07
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6