3-(2-phenylethyl)-5-[(phenylsulfanyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 718226
• 分子式: C17H17N3S
• 平均质量: 295.40198
• 单一同位素质量: 295.11431856
• SMILES: n1c([nH]nc1CCc1ccccc1)CSc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)CSc1ccccc1
• InChI: InChI=1S/C17H17N3S/c1-3-7-14(8-4-1)11-12-16-18-17(20-19-16)13-21-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,19,20)
• InChIKey: AYSOMMGDJCIHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-5-[(phenylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-phenylethyl)-5-[(phenylsulfanyl)methyl]-1H-1,2,4-triazole
• 别名: 3-(2-phenylethyl)-5-[(phenylthio)methyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.576708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5811357
• LogD (pH = 7.4): 4.5543714
• Log P: 4.58155
• 摩尔折射率: 89.7129 cm^3
• 极化性: 33.87281 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.82
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6