4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one

• ChemBase编号: 673654
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)CC(c2nc(c3c(nn(c3)C)C)c[nH]2)C1)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1N1CC(CC1=O)c1[nH]cc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C21H25N5O/c1-5-15-8-6-7-13(2)20(15)26-11-16(9-19(26)27)21-22-10-18(23-21)17-12-25(4)24-14(17)3/h6-8,10,12,16H,5,9,11H2,1-4H3,(H,22,23)
• InChIKey: LLTZDFUFRWATSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(1,3-dimethylpyrazol-4-yl)-1H-imidazol-2-yl]-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one
• 别名: 4-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(2-ethyl-6-methylphenyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.426797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7459738
• LogD (pH = 7.4): 2.9423454
• Log P: 2.9455807
• 摩尔折射率: 116.7704 cm^3
• 极化性: 41.234325 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 2.37
• LOG S: -3.87
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4