4-(3-methyl-1-benzofuran-2-yl)-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole

• ChemBase编号: 834411
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: c1(c2oc3c(c2C)cccc3)nnn(c1)CCSc1ncn[nH]1
• Canonical SMILES: Cc1c(oc2c1cccc2)c1nnn(c1)CCSc1ncn[nH]1
• InChI: InChI=1S/C15H14N6OS/c1-10-11-4-2-3-5-13(11)22-14(10)12-8-21(20-18-12)6-7-23-15-16-9-17-19-15/h2-5,8-9H,6-7H2,1H3,(H,16,17,19)
• InChIKey: JQJQWVSYBZHTSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4053903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1127703
• LogD (pH = 7.4): 2.8300374
• Log P: 3.1180186
• 摩尔折射率: 101.2283 cm^3
• 极化性: 35.559124 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.99
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5