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

• ChemBase编号: 509700
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(n(nc(n1)CC(C)C)c1cc(c(cc1)C)C)C1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)c1nc(nn1c1ccc(c(c1)C)C)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)10-19-22-21(17-12-20(26)24(13-17)8-9-27-5)25(23-19)18-7-6-15(3)16(4)11-18/h6-7,11,14,17H,8-10,12-13H2,1-5H3
• InChIKey: KURZZBHIGVEMLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5713408
• LogD (pH = 7.4): 3.5713625
• Log P: 3.5713627
• 摩尔折射率: 108.1581 cm^3
• 极化性: 41.395187 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.77
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7