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

• ChemBase编号: 510751
• 分子式: C11H16N6O2S
• 平均质量: 296.34874
• 单一同位素质量: 296.10554478
• SMILES: c1(C(=O)NC(c2[nH]c(=O)[nH]n2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC(c1n[nH]c(=O)[nH]1)C)C
• InChI: InChI=1S/C11H16N6O2S/c1-4-12-11-14-5(2)7(20-11)9(18)13-6(3)8-15-10(19)17-16-8/h6H,4H2,1-3H3,(H,12,14)(H,13,18)(H2,15,16,17,19)
• InChIKey: YFESZNDKWXABSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382438
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.19352116
• LogD (pH = 7.4): 0.15460083
• Log P: 0.19423547
• 摩尔折射率: 75.1332 cm^3
• 极化性: 27.427284 Å^3
• 极化表面积: 107.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -1.06
• LOG S: -1.77
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 5