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

• ChemBase编号: 448402
• 分子式: C11H19N3O2S
• 平均质量: 257.35246
• 单一同位素质量: 257.11979786
• SMILES: n1(nccc1CCNC(=O)C(CCSC)O)C
• Canonical SMILES: CSCCC(C(=O)NCCc1ccnn1C)O
• InChI: InChI=1S/C11H19N3O2S/c1-14-9(4-7-13-14)3-6-12-11(16)10(15)5-8-17-2/h4,7,10,15H,3,5-6,8H2,1-2H3,(H,12,16)
• InChIKey: VZVJJGYABGIWKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2714922
• LogD (pH = 7.4): -0.27137592
• Log P: -0.27137366
• 摩尔折射率: 80.9063 cm^3
• 极化性: 26.702688 Å^3
• 极化表面积: 67.15 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: -0.1
• LOG S: -2.3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7