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

• ChemBase编号: 442248
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCn1nnc(c1)C)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCCn1nnc(c1)C
• InChI: InChI=1S/C17H21N7O2/c1-13-10-22(21-19-13)9-8-18-16(25)12-24-17(26)23(14(2)20-24)11-15-6-4-3-5-7-15/h3-7,10H,8-9,11-12H2,1-2H3,(H,18,25)
• InChIKey: SNQZNFIBHFCZQA-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-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.950187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48675334
• LogD (pH = 7.4): 0.48675877
• Log P: 0.48675886
• 摩尔折射率: 106.316 cm^3
• 极化性: 35.955402 Å^3
• 极化表面积: 95.72 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: -1.2
• LOG S: -2.08
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 7