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

• ChemBase编号: 859840
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: C1(C(=O)N(Cc2cn(nc2)CC)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)C1CC(=O)N(C1)CCN(C)C)C
• InChI: InChI=1S/C16H27N5O2/c1-5-21-11-13(9-17-21)10-19(4)16(23)14-8-15(22)20(12-14)7-6-18(2)3/h9,11,14H,5-8,10,12H2,1-4H3
• InChIKey: FXLKHUUUACMZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-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): -3.663837
• LogD (pH = 7.4): -1.9084486
• Log P: -0.8090861
• 摩尔折射率: 101.1398 cm^3
• 极化性: 34.227375 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.11
• LOG S: -1.91
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7