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

• ChemBase编号: 721116
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(c2cn(nc2)C)c([nH]c1C1CN(C(=O)C1)CCOC)C
• Canonical SMILES: COCCN1CC(CC1=O)c1nc(c([nH]1)C)c1cnn(c1)C
• InChI: InChI=1S/C15H21N5O2/c1-10-14(12-7-16-19(2)8-12)18-15(17-10)11-6-13(21)20(9-11)4-5-22-3/h7-8,11H,4-6,9H2,1-3H3,(H,17,18)
• InChIKey: OPXGPOJPYZPWNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-[4-methyl-5-(1-methylpyrazol-4-yl)-3H-imidazol-2-yl]pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-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: 12.834539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6519804
• LogD (pH = 7.4): -0.17455587
• Log P: -0.16257346
• 摩尔折射率: 93.9111 cm^3
• 极化性: 32.498615 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.93
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5