N-(2-hydroxy-3-phenylpropyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 474294
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c([nH]nc1C)SCC(=O)NCC(Cc1ccccc1)O
• Canonical SMILES: OC(Cc1ccccc1)CNC(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H18N4O2S/c1-10-16-14(18-17-10)21-9-13(20)15-8-12(19)7-11-5-3-2-4-6-11/h2-6,12,19H,7-9H2,1H3,(H,15,20)(H,16,17,18)
• InChIKey: GDFBUWCSZPMHSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-3-phenylpropyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-(2-hydroxy-3-phenylpropyl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-(2-hydroxy-3-phenylpropyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.308745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4868766
• LogD (pH = 7.4): 1.4385207
• Log P: 1.4875445
• 摩尔折射率: 84.0573 cm^3
• 极化性: 31.738298 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: 1.25
• LOG S: -2.5
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7