3-(2-phenylethyl)-5-[5-(thiophen-2-yl)-1H-pyrazol-4-yl]-1H-1,2,4-triazole

• ChemBase编号: 704776
• 分子式: C17H15N5S
• 平均质量: 321.3995
• 单一同位素质量: 321.10481651
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)c(c2sccc2)[nH]nc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1cn[nH]c1c1cccs1
• InChI: InChI=1S/C17H15N5S/c1-2-5-12(6-3-1)8-9-15-19-17(22-20-15)13-11-18-21-16(13)14-7-4-10-23-14/h1-7,10-11H,8-9H2,(H,18,21)(H,19,20,22)
• InChIKey: VCOLAUURSIJYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-5-[5-(thiophen-2-yl)-1H-pyrazol-4-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-phenylethyl)-5-[3-(thiophen-2-yl)-2H-pyrazol-4-yl]-1H-1,2,4-triazole
• 别名: 3-(2-phenylethyl)-5-[5-(2-thienyl)-1H-pyrazol-4-yl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.688571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9063056
• LogD (pH = 7.4): 3.8854187
• Log P: 3.9066212
• 摩尔折射率: 103.5594 cm^3
• 极化性: 36.08061 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.93
• LOG S: -4.9
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5