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

• ChemBase编号: 572996
• 分子式: C13H13ClN6
• 平均质量: 288.73552
• 单一同位素质量: 288.08902213
• SMILES: n1(c(ncn1)CCc1nc([nH]n1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ncnc1CCc1n[nH]c(n1)C
• InChI: InChI=1S/C13H13ClN6/c1-9-17-12(19-18-9)5-6-13-15-8-16-20(13)11-4-2-3-10(14)7-11/h2-4,7-8H,5-6H2,1H3,(H,17,18,19)
• InChIKey: RIVAPJQGDOUVDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9002495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3519077
• LogD (pH = 7.4): 2.353175
• Log P: 2.353326
• 摩尔折射率: 79.0735 cm^3
• 极化性: 29.216969 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.83
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4