1-ethyl-5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 570771
• 分子式: C17H18N8
• 平均质量: 334.37842
• 单一同位素质量: 334.16544262
• SMILES: c1(c2nc(nn2CC)Cn2ncnc2)nc([nH]c1C)c1ccccc1
• Canonical SMILES: CCn1nc(nc1c1nc([nH]c1C)c1ccccc1)Cn1ncnc1
• InChI: InChI=1S/C17H18N8/c1-3-25-17(21-14(23-25)9-24-11-18-10-19-24)15-12(2)20-16(22-15)13-7-5-4-6-8-13/h4-8,10-11H,3,9H2,1-2H3,(H,20,22)
• InChIKey: HFAGVKBWKPMROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-ethyl-5-(5-methyl-2-phenyl-1H-imidazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 11.545443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2004955
• LogD (pH = 7.4): 2.2950222
• Log P: 2.2964041
• 摩尔折射率: 139.0206 cm^3
• 极化性: 36.258125 Å^3
• 极化表面积: 90.1 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: 2.49
• LOG S: -3.77
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5