(2S)-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-phenylpropanamide

• ChemBase编号: 611803
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1(c(nnc1)SCCNC(=O)[C@H](Cc1ccccc1)O)C
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)NCCSc1nncn1C
• InChI: InChI=1S/C14H18N4O2S/c1-18-10-16-17-14(18)21-8-7-15-13(20)12(19)9-11-5-3-2-4-6-11/h2-6,10,12,19H,7-9H2,1H3,(H,15,20)/t12-/m0/s1
• InChIKey: HRULTCJDWZZYFE-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-hydroxy-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-phenylpropanamide
• 别名: (2S)-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.082085
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60035235
• LogD (pH = 7.4): 0.60048467
• Log P: 0.6004873
• 摩尔折射率: 84.7698 cm^3
• 极化性: 31.746887 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.48
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7