2-(5-acetylthiophen-3-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 852435
• 分子式: C16H15N3O2S2
• 平均质量: 345.4392
• 单一同位素质量: 345.06056874
• SMILES: c1(c(c[nH]n1)CNC(=O)Cc1cc(sc1)C(=O)C)c1sccc1
• Canonical SMILES: O=C(Cc1csc(c1)C(=O)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C16H15N3O2S2/c1-10(20)14-5-11(9-23-14)6-15(21)17-7-12-8-18-19-16(12)13-3-2-4-22-13/h2-5,8-9H,6-7H2,1H3,(H,17,21)(H,18,19)
• InChIKey: KURUZBFZMRCTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide
• 别名: 2-(5-acetyl-3-thienyl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.8171215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3371131
• LogD (pH = 7.4): 2.3371367
• Log P: 2.3371372
• 摩尔折射率: 91.3313 cm^3
• 极化性: 35.493584 Å^3
• 极化表面积: 74.85 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: 2
• Log P: 1.23
• LOG S: -2.77
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6