N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 790902
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(nc(c1)C)CC)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: CCn1nc(cc1C(=O)NC1CC(=O)N(C1)CC(C)(C)C)C
• InChI: InChI=1S/C16H26N4O2/c1-6-20-13(7-11(2)18-20)15(22)17-12-8-14(21)19(9-12)10-16(3,4)5/h7,12H,6,8-10H2,1-5H3,(H,17,22)
• InChIKey: AAJRNRUTFMEAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.521067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7494371
• LogD (pH = 7.4): 0.7495517
• Log P: 0.7495532
• 摩尔折射率: 96.3972 cm^3
• 极化性: 32.41905 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.16
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4