4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one

• ChemBase编号: 531084
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(c2cn(nc2)C)c([nH]c1C1CN(C(=O)C1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)c1nc(c([nH]1)C)c1cnn(c1)C
• InChI: InChI=1S/C20H23N5O/c1-13-4-6-15(7-5-13)10-25-12-16(8-18(25)26)20-22-14(2)19(23-20)17-9-21-24(3)11-17/h4-7,9,11,16H,8,10,12H2,1-3H3,(H,22,23)
• InChIKey: SMFXFLAEWCZGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
• IUPAC传统名: 4-[4-methyl-5-(1-methylpyrazol-4-yl)-3H-imidazol-2-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
• 别名: 1-(4-methylbenzyl)-4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.834535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6328925
• LogD (pH = 7.4): 2.1103144
• Log P: 2.1222966
• 摩尔折射率: 112.5214 cm^3
• 极化性: 39.479237 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: 1.08
• LOG S: -2.67
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4