N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[(2-methylphenyl)sulfanyl]acetamide

• ChemBase编号: 575819
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(cn(nc1)C)C(NC(=O)CSc1c(C)cccc1)C
• Canonical SMILES: O=C(NC(c1cnn(c1)C)C)CSc1ccccc1C
• InChI: InChI=1S/C15H19N3OS/c1-11-6-4-5-7-14(11)20-10-15(19)17-12(2)13-8-16-18(3)9-13/h4-9,12H,10H2,1-3H3,(H,17,19)
• InChIKey: PVKVLSINBVIDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[(2-methylphenyl)sulfanyl]acetamide
• IUPAC传统名: 2-[(2-methylphenyl)sulfanyl]-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[(2-methylphenyl)thio]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.193173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2670987
• LogD (pH = 7.4): 2.2671745
• Log P: 2.2671754
• 摩尔折射率: 94.744 cm^3
• 极化性: 31.870396 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.81
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5