5-(2,5-dihydro-1H-pyrrol-2-yl)-1-(4-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole

• ChemBase编号: 724764
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1c(n(nc1c1ccccc1)c1ccc(cc1)OC)C1NCC=C1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C1C=CCN1)c1ccccc1
• InChI: InChI=1S/C19H18N4O/c1-24-16-11-9-15(10-12-16)23-19(17-8-5-13-20-17)21-18(22-23)14-6-3-2-4-7-14/h2-12,17,20H,13H2,1H3
• InChIKey: OHUQBBGODBIKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dihydro-1H-pyrrol-2-yl)-1-(4-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-(2,5-dihydro-1H-pyrrol-2-yl)-1-(4-methoxyphenyl)-3-phenyl-1,2,4-triazole
• 别名: 5-(2,5-dihydro-1H-pyrrol-2-yl)-1-(4-methoxyphenyl)-3-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0281727
• LogD (pH = 7.4): 2.7760475
• Log P: 3.7176244
• 摩尔折射率: 106.138 cm^3
• 极化性: 37.274166 Å^3
• 极化表面积: 51.97 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: 4.39
• LOG S: -4.26
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4