N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 367541
• 分子式: C10H18N4O2S2
• 平均质量: 290.40552
• 单一同位素质量: 290.08711784
• SMILES: n1c([nH]nc1C)SCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CSc1[nH]nc(n1)C)CO
• InChI: InChI=1S/C10H18N4O2S2/c1-7-11-10(14-13-7)18-6-9(16)12-8(5-15)3-4-17-2/h8,15H,3-6H2,1-2H3,(H,12,16)(H,11,13,14)/t8-/m0/s1
• InChIKey: MZACNFJVGAACCF-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.308744
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.45147926
• LogD (pH = 7.4): 0.40312323
• Log P: 0.45214713
• 摩尔折射率: 76.527 cm^3
• 极化性: 28.933475 Å^3
• 极化表面积: 90.9 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: 4
• 质子供体: 3
• Log P: 0.53
• LOG S: -1.77
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8