(2S)-2-acetamido-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 394741
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: c1(cn(nc1)C)CN(C(=O)[C@@H](NC(=O)C)CCSC)CCOC
• Canonical SMILES: COCCN(C(=O)[C@@H](NC(=O)C)CCSC)Cc1cnn(c1)C
• InChI: InChI=1S/C15H26N4O3S/c1-12(20)17-14(5-8-23-4)15(21)19(6-7-22-3)11-13-9-16-18(2)10-13/h9-10,14H,5-8,11H2,1-4H3,(H,17,20)/t14-/m0/s1
• InChIKey: VCKUBDFDHYZLNB-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-acetamido-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-4-(methylsulfanyl)butanamide
• 别名: (2S)-2-(acetylamino)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.706087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36274955
• LogD (pH = 7.4): -0.36267206
• Log P: -0.36266914
• 摩尔折射率: 103.2049 cm^3
• 极化性: 35.36723 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.52
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 10