1-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 854758
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c([nH]nc1C)C)C1CCCC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H26N4O2/c1-11-15(12(2)20-19-11)7-8-18-17(23)13-9-16(22)21(10-13)14-5-3-4-6-14/h13-14H,3-10H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: KWSKKGMOXZHTKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.04538
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43901053
• LogD (pH = 7.4): 0.44236097
• Log P: 0.44240385
• 摩尔折射率: 89.1688 cm^3
• 极化性: 33.739025 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: 1.37
• LOG S: -2.69
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5