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

• ChemBase编号: 640844
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCC(n1cncc1)C)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCC(n1cncc1)C
• InChI: InChI=1S/C18H22N6O2/c1-14(22-9-8-19-13-22)10-20-17(25)12-24-18(26)23(15(2)21-24)11-16-6-4-3-5-7-16/h3-9,13-14H,10-12H2,1-2H3,(H,20,25)
• InChIKey: CFBDFUNCPLWNCF-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-[2-(1H-imidazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(imidazol-1-yl)propyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(1H-imidazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.062564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3016772
• LogD (pH = 7.4): 0.7662675
• Log P: 0.83018553
• 摩尔折射率: 96.7344 cm^3
• 极化性: 36.883766 Å^3
• 极化表面积: 82.83 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: 4
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.12
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 7