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

• ChemBase编号: 823370
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1(ncnc1)c1c(CNC(=O)C(CCSC)O)cccc1
• Canonical SMILES: CSCCC(C(=O)NCc1ccccc1n1cncn1)O
• InChI: InChI=1S/C14H18N4O2S/c1-21-7-6-13(19)14(20)16-8-11-4-2-3-5-12(11)18-10-15-9-17-18/h2-5,9-10,13,19H,6-8H2,1H3,(H,16,20)
• InChIKey: HTUIDXFBVQFCRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.073693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72000706
• LogD (pH = 7.4): 0.7201022
• Log P: 0.7201043
• 摩尔折射率: 84.7958 cm^3
• 极化性: 32.46212 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: 0.81
• LOG S: -2.13
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 7