1-(2-methoxyphenyl)-4-[4-(trimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase编号: 687993
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2nc(C3CN(C(=O)C3)c3c(OC)cccc3)[nH]c2)c(nn(c1C)C)C
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)c1[nH]cc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-19(13(2)24(3)23-12)15-10-21-20(22-15)14-9-18(26)25(11-14)16-7-5-6-8-17(16)27-4/h5-8,10,14H,9,11H2,1-4H3,(H,21,22)
• InChIKey: VLHWAMLFOQFLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[4-(trimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[4-(trimethylpyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.48127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3175117
• LogD (pH = 7.4): 1.5128502
• Log P: 1.5160594
• 摩尔折射率: 113.6999 cm^3
• 极化性: 40.136333 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.24
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4