2-{5-[5-(methoxymethyl)thiophen-2-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 785443
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(n(nc(n1)CCSC)c1ncccc1)c1sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)c1nc(nn1c1ccccn1)CCSC
• InChI: InChI=1S/C16H18N4OS2/c1-21-11-12-6-7-13(23-12)16-18-14(8-10-22-2)19-20(16)15-5-3-4-9-17-15/h3-7,9H,8,10-11H2,1-2H3
• InChIKey: WTACZPRZUKKCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-(methoxymethyl)thiophen-2-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{5-[5-(methoxymethyl)thiophen-2-yl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{5-[5-(methoxymethyl)-2-thienyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8778741
• LogD (pH = 7.4): 3.8779213
• Log P: 3.8779218
• 摩尔折射率: 106.7987 cm^3
• 极化性: 36.778812 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 2.74
• LOG S: -4.07
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7