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

• ChemBase编号: 439135
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1c(c2cn(nc2)C)c([nH]c1C1CN(C(=O)C1)CC=C)C
• Canonical SMILES: C=CCN1CC(CC1=O)c1nc(c([nH]1)C)c1cnn(c1)C
• InChI: InChI=1S/C15H19N5O/c1-4-5-20-9-11(6-13(20)21)15-17-10(2)14(18-15)12-7-16-19(3)8-12/h4,7-8,11H,1,5-6,9H2,2-3H3,(H,17,18)
• InChIKey: RBXJZJKQNLVRAT-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-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-methyl-5-(1-methylpyrazol-4-yl)-3H-imidazol-2-yl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-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): 0.1262477
• LogD (pH = 7.4): 0.6036696
• Log P: 0.61565185
• 摩尔折射率: 92.0303 cm^3
• 极化性: 31.557747 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: -0.42
• LOG S: -2.45
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4