N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(methylsulfanyl)acetamide

• ChemBase编号: 737515
• 分子式: C11H19N3OS
• 平均质量: 241.35306
• 单一同位素质量: 241.12488324
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CSC)C
• Canonical SMILES: CSCC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C11H19N3OS/c1-8-10(9(2)13-12-8)5-6-14(3)11(15)7-16-4/h5-7H2,1-4H3,(H,12,13)
• InChIKey: BWIPTULNXKZYRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(methylsulfanyl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.67549545
• LogD (pH = 7.4): 0.67884535
• Log P: 0.67888826
• 摩尔折射率: 69.5357 cm^3
• 极化性: 25.984522 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.91
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5