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

• ChemBase编号: 582988
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: c1(C(=O)NC(c2ncnn2CC)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)NC(c1ncnn1CC)C)C
• InChI: InChI=1S/C12H18N6OS/c1-5-18-10(14-6-15-18)8(3)16-11(19)9-7(2)17-12(13-4)20-9/h6,8H,5H2,1-4H3,(H,13,17)(H,16,19)
• InChIKey: YYGUFTQBBVVVMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.336086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5915102
• LogD (pH = 7.4): 0.59174186
• Log P: 0.59174484
• 摩尔折射率: 90.5438 cm^3
• 极化性: 28.594973 Å^3
• 极化表面积: 84.73 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: 2
• Log P: -0.13
• LOG S: -2.55
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5