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

• ChemBase编号: 554495
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C15H19N3O3S/c1-10(19)14-4-11(9-22-14)5-15(20)18(2)7-12-6-13(8-21-3)17-16-12/h4,6,9H,5,7-8H2,1-3H3,(H,16,17)
• InChIKey: NMCHUUKYUURAPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.6278211
• Log P: 0.6278394
• 摩尔折射率: 85.4963 cm^3
• 极化性: 32.13772 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.775737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62780124

Provided by Chembridge

• Log P: -0.36
• LOG S: -2.55
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1