5-({2-[2-(2,5-dimethylphenyl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,4-triazole

• ChemBase编号: 527608
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c1(c2c(ccc(c2)C)C)n(ccn1)CCSc1ncn[nH]1
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1CCSc1ncn[nH]1)C
• InChI: InChI=1S/C15H17N5S/c1-11-3-4-12(2)13(9-11)14-16-5-6-20(14)7-8-21-15-17-10-18-19-15/h3-6,9-10H,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: PHTJBYFZZMKWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(2,5-dimethylphenyl)-1H-imidazol-1-yl]ethyl}sulfanyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-({2-[2-(2,5-dimethylphenyl)imidazol-1-yl]ethyl}sulfanyl)-2H-1,2,4-triazole
• 别名: 5-({2-[2-(2,5-dimethylphenyl)-1H-imidazol-1-yl]ethyl}thio)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.4291096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9989133
• LogD (pH = 7.4): 3.2927856
• Log P: 3.4104054
• 摩尔折射率: 98.4794 cm^3
• 极化性: 33.126385 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.81
• LOG S: -3.78
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5