N-[(3S,4R)-1-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 758727
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)CCC)NC(=O)C)cc(=O)[nH][nH]1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C13H20N4O3/c1-3-4-9-6-17(7-11(9)14-8(2)18)13(20)10-5-12(19)16-15-10/h5,9,11H,3-4,6-7H2,1-2H3,(H,14,18)(H2,15,16,19)/t9-,11-/m1/s1
• InChIKey: IINHHJXRFGYIGH-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 4.9259067
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7893546
• LogD (pH = 7.4): -2.4024658
• Log P: -1.2002679
• 摩尔折射率: 84.1411 cm^3
• 极化性: 27.821066 Å^3
• 极化表面积: 90.54 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: 3
• Log P: -0.9
• LOG S: -1.79
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4