N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 644119
• 分子式: C13H25N5OS
• 平均质量: 299.4355
• 单一同位素质量: 299.17798145
• SMILES: n1c([nH]nc1CC)SCC(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C13H25N5OS/c1-6-10-15-12(17-16-10)20-7-11(19)14-8-13(2,3)9-18(4)5/h6-9H2,1-5H3,(H,14,19)(H,15,16,17)
• InChIKey: NKONBHITGKIFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.21114
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.547119
• LogD (pH = 7.4): -0.07594788
• Log P: 0.64303815
• 摩尔折射率: 84.9979 cm^3
• 极化性: 32.247726 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.0
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8