2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide

• ChemBase编号: 453213
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCc1nnc(s1)CC)Cc1ccccc1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Cn1nc(n(c1=O)Cc1ccccc1)C
• InChI: InChI=1S/C17H20N6O2S/c1-3-15-19-20-16(26-15)9-18-14(24)11-23-17(25)22(12(2)21-23)10-13-7-5-4-6-8-13/h4-8H,3,9-11H2,1-2H3,(H,18,24)
• InChIKey: MTERTNGYMMNVDK-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-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.620376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.902968
• LogD (pH = 7.4): 0.90296745
• Log P: 0.90296984
• 摩尔折射率: 98.7135 cm^3
• 极化性: 36.956524 Å^3
• 极化表面积: 90.79 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: 1
• Log P: -0.58
• LOG S: -2.73
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7