2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 854049
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1cscc1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1cscc1)C)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H20N4O2S/c1-14-19-22(12-17(23)20(2)10-16-8-9-25-13-16)18(24)21(14)11-15-6-4-3-5-7-15/h3-9,13H,10-12H2,1-2H3
• InChIKey: UBBKWUNIGACUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-methyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.2352748
• LogD (pH = 7.4): 2.2352748
• Log P: 2.2352748
• 摩尔折射率: 96.9902 cm^3
• 极化性: 36.874477 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.563465
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 0.49
• LOG S: -2.22
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3