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

• ChemBase编号: 636707
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(nc(c1)C)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H24N4O2/c1-10-6-12(18(5)17-10)8-16-14(21)11-7-13(20)19(9-11)15(2,3)4/h6,11H,7-9H2,1-5H3,(H,16,21)
• InChIKey: CCNRQAUOHNVWLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.364489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30373165
• LogD (pH = 7.4): -0.30289438
• Log P: -0.30288368
• 摩尔折射率: 91.75 cm^3
• 极化性: 30.785257 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4