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

• ChemBase编号: 727629
• 分子式: C14H23N7O2
• 平均质量: 321.37812
• 单一同位素质量: 321.19132301
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NCc1nc([nH]n1)C
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H23N7O2/c1-4-6-7-12-19-21(14(23)20(12)5-2)9-13(22)15-8-11-16-10(3)17-18-11/h4-9H2,1-3H3,(H,15,22)(H,16,17,18)
• InChIKey: MVIIKMKIDHUXQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4833055
• LogD (pH = 7.4): 1.4743153
• Log P: 1.4837646
• 摩尔折射率: 85.7655 cm^3
• 极化性: 31.919724 Å^3
• 极化表面积: 106.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.77
• 极化表面积: 110.49 Å^2
• 可自由旋转的化学键: 8