1-tert-butyl-N-ethyl-5-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 674084
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)CC(C(=O)N(CCn2nccc2)CC)C1)C(C)(C)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)C(C)(C)C)CCn1cccn1
• InChI: InChI=1S/C16H26N4O2/c1-5-18(9-10-19-8-6-7-17-19)15(22)13-11-14(21)20(12-13)16(2,3)4/h6-8,13H,5,9-12H2,1-4H3
• InChIKey: BMJMUTJVSFVNLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30334398
• LogD (pH = 7.4): 0.3034751
• Log P: 0.30347678
• 摩尔折射率: 96.4027 cm^3
• 极化性: 32.78044 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.86
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6