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

• ChemBase编号: 839823
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1c(c2cn(nc2)C)c([nH]c1C1CN(C(=O)C1)C(C)C)C
• Canonical SMILES: CC(N1CC(CC1=O)c1nc(c([nH]1)C)c1cnn(c1)C)C
• InChI: InChI=1S/C15H21N5O/c1-9(2)20-8-11(5-13(20)21)15-17-10(3)14(18-15)12-6-16-19(4)7-12/h6-7,9,11H,5,8H2,1-4H3,(H,17,18)
• InChIKey: LWVDMWBLEGZZET-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-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-[4-methyl-5-(1-methylpyrazol-4-yl)-3H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-isopropyl-4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 12.834536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16838063
• LogD (pH = 7.4): 0.64580274
• Log P: 0.657785
• 摩尔折射率: 92.035 cm^3
• 极化性: 31.798887 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.51
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3