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

• ChemBase编号: 651863
• 分子式: C13H23N3O2S
• 平均质量: 285.40562
• 单一同位素质量: 285.15109799
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C(CCSC)O)C
• Canonical SMILES: CSCCC(C(=O)N(CCc1c(C)n[nH]c1C)C)O
• InChI: InChI=1S/C13H23N3O2S/c1-9-11(10(2)15-14-9)5-7-16(3)13(18)12(17)6-8-19-4/h12,17H,5-8H2,1-4H3,(H,14,15)
• InChIKey: YWXQGPAAPKDBCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.141897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46486536
• LogD (pH = 7.4): 0.4682145
• Log P: 0.46825817
• 摩尔折射率: 80.3403 cm^3
• 极化性: 30.296122 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.2
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7