3-ethyl-5-{3-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole

• ChemBase编号: 531683
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(c2n(ccn2)C)n(c2cc(c3nnc([nH]3)CC)ccc2)ccn1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)n1ccnc1c1nccn1C
• InChI: InChI=1S/C17H17N7/c1-3-14-20-15(22-21-14)12-5-4-6-13(11-12)24-10-8-19-17(24)16-18-7-9-23(16)2/h4-11H,3H2,1-2H3,(H,20,21,22)
• InChIKey: AJLZWHVHURJOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-{3-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}-4H-1,2,4-triazole
• IUPAC传统名: 3-ethyl-5-{3-[2-(1-methylimidazol-2-yl)imidazol-1-yl]phenyl}-4H-1,2,4-triazole
• 别名: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• Acid pKa: 10.407766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9195582
• LogD (pH = 7.4): 2.0115314
• Log P: 2.0133805
• 摩尔折射率: 134.2651 cm^3
• 极化性: 35.392113 Å^3
• 极化表面积: 77.21 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: 1.81
• LOG S: -3.08
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4