5-acetyl-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-3-carboxamide

• ChemBase编号: 756648
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NCCc1c[nH]cn1
• InChI: InChI=1S/C12H13N3O2S/c1-8(16)11-4-9(6-18-11)12(17)14-3-2-10-5-13-7-15-10/h4-7H,2-3H2,1H3,(H,13,15)(H,14,17)
• InChIKey: SHRGPFTYRQCPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[2-(1H-imidazol-4-yl)ethyl]thiophene-3-carboxamide
• 别名: 5-acetyl-N-[2-(1H-imidazol-4-yl)ethyl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.064569
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34651974
• LogD (pH = 7.4): 0.39055225
• Log P: 0.4425788
• 摩尔折射率: 69.0704 cm^3
• 极化性: 25.734308 Å^3
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -3.17
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 5