2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide

• ChemBase编号: 686271
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: C1(=O)N(CC(C1)NC(=O)CN1N=C(CC1)C)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)CN1CCC(=N1)C
• InChI: InChI=1S/C13H22N4O2/c1-3-5-16-8-11(7-13(16)19)14-12(18)9-17-6-4-10(2)15-17/h11H,3-9H2,1-2H3,(H,14,18)
• InChIKey: OPMFUWQRCIWYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-(3-methyl-4,5-dihydropyrazol-1-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide
• 别名: 2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)-N-(5-oxo-1-propylpyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.371755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0614982
• LogD (pH = 7.4): -1.0558008
• Log P: -1.0557277
• 摩尔折射率: 71.6625 cm^3
• 极化性: 27.818592 Å^3
• 极化表面积: 65.01 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: -2.27
• LOG S: -0.51
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5