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

• ChemBase编号: 691687
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1(C(=O)CC(C(=O)NCc2n[nH]c(c2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1n[nH]c(c1)C)C
• InChI: InChI=1S/C14H23N5O2/c1-10-6-12(17-16-10)8-15-14(21)11-7-13(20)19(9-11)5-4-18(2)3/h6,11H,4-5,7-9H2,1-3H3,(H,15,21)(H,16,17)
• InChIKey: DSBHYXKAQRGXFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.980452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.0870533
• LogD (pH = 7.4): -2.3315768
• Log P: -1.232213
• 摩尔折射率: 80.906 cm^3
• 极化性: 30.560198 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -1.32
• LOG S: -1.52
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6