N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 589279
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C16H17N5OS/c1-2-14-19-20-15(23-14)10-18-13(22)11-21-9-8-17-16(21)12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H,18,22)
• InChIKey: YYOVNETYAAJDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.647946
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8318356
• LogD (pH = 7.4): 1.3755366
• Log P: 1.3942251
• 摩尔折射率: 100.153 cm^3
• 极化性: 34.25687 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.45
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6