N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 695839
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: c1(ncnn1CC)C(NC(=O)Cc1nc(sc1)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C12H17N5OS/c1-4-17-12(13-7-14-17)8(2)15-11(18)5-10-6-19-9(3)16-10/h6-8H,4-5H2,1-3H3,(H,15,18)
• InChIKey: YLBBRQYRUIUIGN-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]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.65859056
• LogD (pH = 7.4): 0.6599659
• Log P: 0.65998757
• 摩尔折射率: 84.6212 cm^3
• 极化性: 27.627718 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.374826
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 0.0
• LOG S: -2.55
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1