2-hydroxy-4-(methylsulfanyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}butanamide

• ChemBase编号: 679620
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: n1c(n[nH]c1CCNC(=O)C(CCSC)O)c1cnccc1
• Canonical SMILES: CSCCC(C(=O)NCCc1[nH]nc(n1)c1cccnc1)O
• InChI: InChI=1S/C14H19N5O2S/c1-22-8-5-11(20)14(21)16-7-4-12-17-13(19-18-12)10-3-2-6-15-9-10/h2-3,6,9,11,20H,4-5,7-8H2,1H3,(H,16,21)(H,17,18,19)
• InChIKey: XDXMEEDTSIAVSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methylsulfanyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}butanamide
• IUPAC传统名: 2-hydroxy-4-(methylsulfanyl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}butanamide
• 别名: 2-hydroxy-4-(methylthio)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 0.5
• LOG S: -1.97
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.45459524
• LogD (pH = 7.4): 0.365551
• Log P: 0.46278477
• 摩尔折射率: 97.4021 cm^3
• 极化性: 33.432804 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 7.9853525
• 质子受体: 5
• 质子供体: 3