methyl (2S)-2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-3-methylbutanoate

• ChemBase编号: 702924
• 分子式: C12H20N4O3S
• 平均质量: 300.3772
• 单一同位素质量: 300.12561152
• SMILES: n1c([nH]nc1CC)SCC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C12H20N4O3S/c1-5-8-13-12(16-15-8)20-6-9(17)14-10(7(2)3)11(18)19-4/h7,10H,5-6H2,1-4H3,(H,14,17)(H,13,15,16)/t10-/m0/s1
• InChIKey: NCRYMUKMCAITKF-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-3-methylbutanoate
• 别名: methyl (2S)-2-({[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)-3-methylbutanoate

理论计算性质

JChem

• Acid pKa: 8.246273
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7755103
• LogD (pH = 7.4): 1.7201679
• Log P: 1.7762773
• 摩尔折射率: 77.6973 cm^3
• 极化性: 29.721893 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.08
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8