2-{3-[3-(5-acetylthiophen-3-yl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 589292
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: n1n(CC(=O)NC)ccc1c1cc(c2cc(sc2)C(=O)C)ccc1
• Canonical SMILES: CNC(=O)Cn1ccc(n1)c1cccc(c1)c1csc(c1)C(=O)C
• InChI: InChI=1S/C18H17N3O2S/c1-12(22)17-9-15(11-24-17)13-4-3-5-14(8-13)16-6-7-21(20-16)10-18(23)19-2/h3-9,11H,10H2,1-2H3,(H,19,23)
• InChIKey: CQGRGXHDDVWUEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7726145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.446559
• LogD (pH = 7.4): 2.4466515
• Log P: 2.4466527
• 摩尔折射率: 104.958 cm^3
• 极化性: 38.17309 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 2.57
• LOG S: -3.87
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 5