N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-4-(thiophen-2-yl)butanamide

• ChemBase编号: 555407
• 分子式: C11H14N4O2S
• 平均质量: 266.31946
• 单一同位素质量: 266.08374671
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)CCCc1sccc1
• Canonical SMILES: O=C(NCc1n[nH]c(=O)[nH]1)CCCc1cccs1
• InChI: InChI=1S/C11H14N4O2S/c16-10(5-1-3-8-4-2-6-18-8)12-7-9-13-11(17)15-14-9/h2,4,6H,1,3,5,7H2,(H,12,16)(H2,13,14,15,17)
• InChIKey: HSNMITZEXOLKTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.413796
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9707273
• LogD (pH = 7.4): 0.934212
• Log P: 0.97121686
• 摩尔折射率: 66.9369 cm^3
• 极化性: 25.524378 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.14
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6