2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide

• ChemBase编号: 525260
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1c([nH]nc1CC)SCC(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CSc1[nH]nc(n1)CC)C
• InChI: InChI=1S/C15H21N5O2S/c1-5-12-18-15(20-19-12)23-8-13(21)16-7-11-9(2)6-10(3)17-14(11)22-4/h6H,5,7-8H2,1-4H3,(H,16,21)(H,18,19,20)
• InChIKey: DQKKBNBYVWUQOJ-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-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.246426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3630884
• LogD (pH = 7.4): 2.3340654
• Log P: 2.390508
• 摩尔折射率: 92.2192 cm^3
• 极化性: 34.44179 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.68
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7