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

• ChemBase编号: 821100
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N(Cc1ccc(cc1)n1cccn1)C)NC(=O)C
• InChI: InChI=1S/C18H24N4O2S/c1-14(23)20-17(9-12-25-3)18(24)21(2)13-15-5-7-16(8-6-15)22-11-4-10-19-22/h4-8,10-11,17H,9,12-13H2,1-3H3,(H,20,23)/t17-/m0/s1
• InChIKey: JPKHVJGTVJIIEV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-methyl-4-(methylsulfanyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC传统名: (2S)-2-acetamido-N-methyl-4-(methylsulfanyl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}butanamide
• 别名: N~2~-acetyl-N~1~-methyl-N~1~-[4-(1H-pyrazol-1-yl)benzyl]-L-methioninamide

理论计算性质

JChem

• Acid pKa: 12.833318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3422076
• LogD (pH = 7.4): 1.3422626
• Log P: 1.3422648
• 摩尔折射率: 101.6197 cm^3
• 极化性: 39.45098 Å^3
• 极化表面积: 67.23 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: 1.25
• LOG S: -2.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8