5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(2-methylphenyl)-1H-1,2,4-triazole

• ChemBase编号: 558703
• 分子式: C15H16N4S
• 平均质量: 284.37934
• 单一同位素质量: 284.10956753
• SMILES: n1(c(ncn1)CCc1c(ncs1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncnc1CCc1scnc1C
• InChI: InChI=1S/C15H16N4S/c1-11-5-3-4-6-13(11)19-15(16-9-18-19)8-7-14-12(2)17-10-20-14/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: HJLJDCHGXSECAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2086778
• LogD (pH = 7.4): 3.2105181
• Log P: 3.2105417
• 摩尔折射率: 82.1366 cm^3
• 极化性: 30.931202 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.76
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4