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

• ChemBase编号: 713751
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: n1(c(C2CN(C(=O)C2)C)nnc1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1cnnc1C1CC(=O)N(C1)C)C
• InChI: InChI=1S/C15H18N4O2/c1-10-4-5-13(21-3)12(6-10)19-9-16-17-15(19)11-7-14(20)18(2)8-11/h4-6,9,11H,7-8H2,1-3H3
• InChIKey: IOEDAAHZRKUEEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50076896
• LogD (pH = 7.4): 0.5008371
• Log P: 0.500838
• 摩尔折射率: 90.7645 cm^3
• 极化性: 30.509464 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.18
• LOG S: -2.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3