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

• ChemBase编号: 316396
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: C1(C(=O)N(CCc2cn(nc2)C)C)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N(CCc1cnn(c1)C)C)C
• InChI: InChI=1S/C16H27N5O2/c1-18(2)7-8-21-12-14(9-15(21)22)16(23)19(3)6-5-13-10-17-20(4)11-13/h10-11,14H,5-9,12H2,1-4H3
• InChIKey: WNSJQGDCXIVYOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): -3.7320104
• LogD (pH = 7.4): -1.9765958
• Log P: -0.87723285
• 摩尔折射率: 101.1462 cm^3
• 极化性: 34.229282 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: -1.23
• LOG S: -1.8
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7