1-{1-[1-(4-methylphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 647504
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc(nn1c1ccc(cc1)C)C(C)C)C(N1C(=O)CCC1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(nc1C(N1CCCC1=O)C)C(C)C
• InChI: InChI=1S/C18H24N4O/c1-12(2)17-19-18(14(4)21-11-5-6-16(21)23)22(20-17)15-9-7-13(3)8-10-15/h7-10,12,14H,5-6,11H2,1-4H3
• InChIKey: FLIZTFUEYHZIKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6391506
• LogD (pH = 7.4): 3.6391602
• Log P: 3.6391602
• 摩尔折射率: 91.9909 cm^3
• 极化性: 35.256126 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.7
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4