4-[1-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 634680
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(n(nc(n1)COc1ccccc1)c1ccc(cc1)C)C1CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)c1nc(nn1c1ccc(cc1)C)COc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-14-7-9-16(10-8-14)24-20(15-11-19(25)21-12-15)22-18(23-24)13-26-17-5-3-2-4-6-17/h2-10,15H,11-13H2,1H3,(H,21,25)
• InChIKey: KLSFTPMSUDMAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• 别名: 4-[1-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.012344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.066031
• LogD (pH = 7.4): 3.066034
• Log P: 3.0660343
• 摩尔折射率: 99.3623 cm^3
• 极化性: 38.23756 Å^3
• 极化表面积: 69.04 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: 2.08
• LOG S: -3.52
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5