1-(4-methoxyphenyl)-3-methyl-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 496730
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)C1CNCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C1CNCC1)C
• InChI: InChI=1S/C14H18N4O/c1-10-16-14(11-7-8-15-9-11)18(17-10)12-3-5-13(19-2)6-4-12/h3-6,11,15H,7-9H2,1-2H3
• InChIKey: NUYKVAXRKHWSOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-5-(pyrrolidin-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-5-(pyrrolidin-3-yl)-1,2,4-triazole
• 别名: 1-(4-methoxyphenyl)-3-methyl-5-pyrrolidin-3-yl-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): -1.7682815
• LogD (pH = 7.4): -1.3156455
• Log P: 1.5905812
• 摩尔折射率: 74.7987 cm^3
• 极化性: 28.882103 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.41
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 3