2-(methylsulfanyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 409348
• 分子式: C9H11N5O2S2
• 平均质量: 285.34594
• 单一同位素质量: 285.03541662
• SMILES: c1(nc(sc1)SC)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)c1csc(n1)SC
• InChI: InChI=1S/C9H11N5O2S2/c1-4(6-12-8(16)14-13-6)10-7(15)5-3-18-9(11-5)17-2/h3-4H,1-2H3,(H,10,15)(H2,12,13,14,16)
• InChIKey: IEKDNNXGQYLPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-(methylthio)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.382425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1143811
• LogD (pH = 7.4): 1.075274
• Log P: 1.1149073
• 摩尔折射率: 68.2021 cm^3
• 极化性: 25.778353 Å^3
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.84
• LOG S: -1.87
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4