2-hydroxy-4-(methylsulfanyl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]butanamide

• ChemBase编号: 332451
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c(n[nH]c1CNC(=O)C(CCSC)O)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)NCc1[nH]nc(n1)c1ccccc1)O
• InChI: InChI=1S/C14H18N4O2S/c1-21-8-7-11(19)14(20)15-9-12-16-13(18-17-12)10-5-3-2-4-6-10/h2-6,11,19H,7-9H2,1H3,(H,15,20)(H,16,17,18)
• InChIKey: JEWIGFFOMGAOSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.051142
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5045786
• LogD (pH = 7.4): 1.4209621
• Log P: 1.5057715
• 摩尔折射率: 94.8596 cm^3
• 极化性: 32.469143 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 1.71
• LOG S: -2.9
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7