3-(2-phenylethyl)-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 363163
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C17H16N6OS/c1-2-4-12(5-3-1)6-9-15-20-16(22-21-15)14-8-7-13(24-14)10-25-17-18-11-19-23-17/h1-5,7-8,11H,6,9-10H2,(H,18,19,23)(H,20,21,22)
• InChIKey: ZPKUGPFWLTXOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-phenylethyl)-5-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-yl}-1H-1,2,4-triazole
• 别名: 3-(2-phenylethyl)-5-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.057845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9002628
• LogD (pH = 7.4): 2.8165953
• Log P: 2.9015985
• 摩尔折射率: 110.4558 cm^3
• 极化性: 36.97082 Å^3
• 极化表面积: 96.28 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.4
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 7