1-(2-methoxyethyl)-4-[1-(4-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 843365
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(nc(n1)c1ccccc1)C1CN(C(=O)C1)CCOC)c1nccc(c1)C
• Canonical SMILES: COCCN1CC(CC1=O)c1nc(nn1c1nccc(c1)C)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-15-8-9-22-18(12-15)26-21(17-13-19(27)25(14-17)10-11-28-2)23-20(24-26)16-6-4-3-5-7-16/h3-9,12,17H,10-11,13-14H2,1-2H3
• InChIKey: AGUGNGNCZGGROC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.930186
• LogD (pH = 7.4): 2.9303613
• Log P: 2.9303634
• 摩尔折射率: 118.2837 cm^3
• 极化性: 41.054043 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.56
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6