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

• ChemBase编号: 596111
• 分子式: C15H17N7O2S
• 平均质量: 359.40618
• 单一同位素质量: 359.11644382
• SMILES: n1(c(=O)n(nc1C)CC(=O)NCCSc1[nH]nnc1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H17N7O2S/c1-11-19-21(15(24)22(11)12-5-3-2-4-6-12)10-13(23)16-7-8-25-14-9-17-20-18-14/h2-6,9H,7-8,10H2,1H3,(H,16,23)(H,17,18,20)
• InChIKey: NRBVVMMVIGQHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-4-phenyl-1,2,4-triazol-1-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• 别名: 2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6193769
• LogD (pH = 7.4): 0.40346584
• Log P: 0.62302065
• 摩尔折射率: 93.8889 cm^3
• 极化性: 35.415768 Å^3
• 极化表面积: 106.58 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: 2
• Log P: -0.89
• LOG S: -2.37
• 极化表面积: 110.49 Å^2
• 可自由旋转的化学键: 7