1-ethyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 681333
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(C(=O)N(CCCc2cn(nc2)C)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C15H24N4O2/c1-4-19-11-13(8-14(19)20)15(21)17(2)7-5-6-12-9-16-18(3)10-12/h9-10,13H,4-8,11H2,1-3H3
• InChIKey: DVALMRIVEAHHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09460483
• LogD (pH = 7.4): -0.094502054
• Log P: -0.09450074
• 摩尔折射率: 92.4767 cm^3
• 极化性: 30.864521 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.28
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6