N-butyl-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 839628
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Cc1n[nH]c(=O)[nH]1)Cc1cscc1
• InChI: InChI=1S/C13H18N4O2S/c1-2-3-5-17(8-10-4-6-20-9-10)12(18)7-11-14-13(19)16-15-11/h4,6,9H,2-3,5,7-8H2,1H3,(H2,14,15,16,19)
• InChIKey: VBKZFNNRZMIWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-butyl-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.467206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8011607
• LogD (pH = 7.4): 1.7686865
• Log P: 1.8015937
• 摩尔折射率: 76.7173 cm^3
• 极化性: 29.17439 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.28
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 7