1-tert-butyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 433785
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CC(C(=O)N(CCn2nc(cc2C)C)C)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-12-9-13(2)21(18-12)8-7-19(6)16(23)14-10-15(22)20(11-14)17(3,4)5/h9,14H,7-8,10-11H2,1-6H3
• InChIKey: CKZIURPUWVMCMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27462134
• LogD (pH = 7.4): 0.2775627
• Log P: 0.27760032
• 摩尔折射率: 101.3953 cm^3
• 极化性: 34.461323 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5