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

• ChemBase编号: 617009
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(cn(nc1)C)CN(C(=O)Cc1cc(sc1)C(=O)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1csc(c1)C(=O)C)Cc1cnn(c1)C
• InChI: InChI=1S/C16H21N3O3S/c1-12(20)15-6-13(11-23-15)7-16(21)19(4-5-22-3)10-14-8-17-18(2)9-14/h6,8-9,11H,4-5,7,10H2,1-3H3
• InChIKey: MVHCGQURMVJOLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82720983
• LogD (pH = 7.4): 0.82728916
• Log P: 0.8272902
• 摩尔折射率: 100.8334 cm^3
• 极化性: 33.894886 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.02
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8