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

• ChemBase编号: 585672
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: c1(c([nH]nc1C)C)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1c(C)n[nH]c1C)NC(=O)C
• InChI: InChI=1S/C13H22N4O2S/c1-8-11(9(2)17-16-8)7-14-13(19)12(5-6-20-4)15-10(3)18/h12H,5-7H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)/t12-/m0/s1
• InChIKey: VUAWNZAXXZQGFJ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-acetamido-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-acetamido-4-(methylsulfanyl)butanamide
• 别名: N~2~-acetyl-N~1~-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-L-methioninamide

理论计算性质

JChem

• Acid pKa: 12.718636
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.33494186
• LogD (pH = 7.4): -0.33215183
• Log P: -0.33211428
• 摩尔折射率: 81.7899 cm^3
• 极化性: 30.901554 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 0.08
• LOG S: -2.75
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 7