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

• ChemBase编号: 826728
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C(=O)CC(C(=O)NCCc2c([nH]nc2C)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H27N5O2/c1-11-14(12(2)19-18-11)5-6-17-16(23)13-9-15(22)21(10-13)8-7-20(3)4/h13H,5-10H2,1-4H3,(H,17,23)(H,18,19)
• InChIKey: SEEUJTBASUPPOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.751722
• LogD (pH = 7.4): -1.993058
• Log P: -0.89365345
• 摩尔折射率: 90.7747 cm^3
• 极化性: 34.152786 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -0.48
• LOG S: -2.44
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7