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

• ChemBase编号: 767904
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)C)OC)Cc1ncn[nH]1
• Canonical SMILES: COc1cc(ccc1C)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C20H19N5O/c1-14-8-9-16(10-17(14)26-2)20-19(15-6-4-3-5-7-15)22-13-25(20)11-18-21-12-23-24-18/h3-10,12-13H,11H2,1-2H3,(H,21,23,24)
• InChIKey: NUUZFGCOBJYODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(3-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-{[5-(3-methoxy-4-methylphenyl)-4-phenylimidazol-1-yl]methyl}-2H-1,2,4-triazole
• 别名: 5-{[5-(3-methoxy-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.6888895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2267485
• LogD (pH = 7.4): 3.424675
• Log P: 3.4498081
• 摩尔折射率: 101.9929 cm^3
• 极化性: 40.64868 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.66
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5