4-(2-fluoro-4-methoxyphenyl)-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 523912
• 分子式: C13H13FN6OS
• 平均质量: 320.3453232
• 单一同位素质量: 320.08555829
• SMILES: c1(nnn(c1)CCSc1[nH]nnc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nnn(c1)CCSc1cnn[nH]1
• InChI: InChI=1S/C13H13FN6OS/c1-21-9-2-3-10(11(14)6-9)12-8-20(19-16-12)4-5-22-13-7-15-18-17-13/h2-3,6-8H,4-5H2,1H3,(H,15,17,18)
• InChIKey: OQVCCIJXZMRHQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-4-methoxyphenyl)-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-(2-fluoro-4-methoxyphenyl)-1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3-triazole
• 别名: 4-(2-fluoro-4-methoxyphenyl)-1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 7.5617805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.217526
• LogD (pH = 7.4): 2.0008132
• Log P: 2.221188
• 摩尔折射率: 93.111 cm^3
• 极化性: 31.622526 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.45
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6