1-[2-(dimethylamino)ethyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 656829
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C1(C(=O)N(Cc2cn(nc2)C)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(Cc1cnn(c1)C)C)C
• InChI: InChI=1S/C15H25N5O2/c1-17(2)5-6-20-11-13(7-14(20)21)15(22)18(3)9-12-8-16-19(4)10-12/h8,10,13H,5-7,9,11H2,1-4H3
• InChIKey: LBYNCNMXSQHQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.02065
• LogD (pH = 7.4): -2.2652566
• Log P: -1.165894
• 摩尔折射率: 96.3912 cm^3
• 极化性: 32.391956 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: -1.64
• LOG S: -1.35
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6