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

• ChemBase编号: 361464
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NC1CCSC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NC1CSCC1
• InChI: InChI=1S/C14H24N4O2S/c1-3-5-6-12-16-18(14(20)17(12)4-2)9-13(19)15-11-7-8-21-10-11/h11H,3-10H2,1-2H3,(H,15,19)
• InChIKey: RONKSQLLJGPICV-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-(thiolan-3-yl)acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-(thiolan-3-yl)acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-(tetrahydro-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.217315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3654846
• LogD (pH = 7.4): 1.3654846
• Log P: 1.3654846
• 摩尔折射率: 84.0817 cm^3
• 极化性: 32.437565 Å^3
• 极化表面积: 65.01 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: 1
• Log P: -0.34
• LOG S: -2.5
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7