2-(5-acetylthiophen-3-yl)-N-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 780739
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(scc(c1)CC(=O)N(CCn1nccc1)C)C(=O)C
• Canonical SMILES: O=C(N(CCn1cccn1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C14H17N3O2S/c1-11(18)13-8-12(10-20-13)9-14(19)16(2)6-7-17-5-3-4-15-17/h3-5,8,10H,6-7,9H2,1-2H3
• InChIKey: TWWPMMLXOHTPED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9513808
• LogD (pH = 7.4): 0.95151174
• Log P: 0.95151347
• 摩尔折射率: 89.2663 cm^3
• 极化性: 29.584873 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 0.26
• LOG S: -2.86
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6