N-ethyl-2-hydroxy-4-(methylsulfanyl)-N-[2-(1H-pyrazol-1-yl)ethyl]butanamide

• ChemBase编号: 402649
• 分子式: C12H21N3O2S
• 平均质量: 271.37904
• 单一同位素质量: 271.13544793
• SMILES: C(=O)(N(CCn1nccc1)CC)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)N(CCn1cccn1)CC)O
• InChI: InChI=1S/C12H21N3O2S/c1-3-14(8-9-15-7-4-6-13-15)12(17)11(16)5-10-18-2/h4,6-7,11,16H,3,5,8-10H2,1-2H3
• InChIKey: HFBLPEIPRBFWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-hydroxy-4-(methylsulfanyl)-N-[2-(1H-pyrazol-1-yl)ethyl]butanamide
• IUPAC传统名: N-ethyl-2-hydroxy-4-(methylsulfanyl)-N-[2-(pyrazol-1-yl)ethyl]butanamide
• 别名: N-ethyl-2-hydroxy-4-(methylthio)-N-[2-(1H-pyrazol-1-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 13.144391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40626463
• LogD (pH = 7.4): 0.4063948
• Log P: 0.40639725
• 摩尔折射率: 85.2851 cm^3
• 极化性: 28.616873 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.74
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 8