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

• ChemBase编号: 652516
• 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)NCc1sccc1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NCc1cccs1
• InChI: InChI=1S/C18H20N4O2S/c1-14-20-22(13-17(23)19-12-16-8-5-11-25-16)18(24)21(14)10-9-15-6-3-2-4-7-15/h2-8,11H,9-10,12-13H2,1H3,(H,19,23)
• InChIKey: WPSAWLMHYJNOEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.977885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4326992
• LogD (pH = 7.4): 2.4326992
• Log P: 2.4326992
• 摩尔折射率: 96.6326 cm^3
• 极化性: 36.879185 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.32
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7