4-[2,5-dimethyl-3-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]-4H-1,2,4-triazole

• ChemBase编号: 713929
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c(n(c(c1)C)n1cnnc1)C)c1c(nc[nH]1)c1ccccc1
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C17H16N6/c1-12-8-15(13(2)23(12)22-10-20-21-11-22)17-16(18-9-19-17)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,18,19)
• InChIKey: HVNHXQBDFFRHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,5-dimethyl-3-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[2,5-dimethyl-3-(5-phenyl-3H-imidazol-4-yl)pyrrol-1-yl]-1,2,4-triazole
• 别名: 4-[2,5-dimethyl-3-(4-phenyl-1H-imidazol-5-yl)-1H-pyrrol-1-yl]-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 12.550357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6776058
• LogD (pH = 7.4): 0.92633927
• Log P: 0.9310012
• 摩尔折射率: 94.2993 cm^3
• 极化性: 35.829647 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.13
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3