N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 721196
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-6-12-10(2)14(19-18-12)15(22)17-11-7-13(21)20(8-11)9-16(3,4)5/h11H,6-9H2,1-5H3,(H,17,22)(H,18,19)
• InChIKey: NQQOKWSDSYWSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.798653
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4829092
• LogD (pH = 7.4): 1.483008
• Log P: 1.4830264
• 摩尔折射率: 86.1007 cm^3
• 极化性: 32.422546 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.95
• LOG S: -3.13
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4