2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

• ChemBase编号: 637789
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCCc1n(ncc1)C)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCCc1ccnn1C
• InChI: InChI=1S/C14H21N5O3/c1-3-8-19-13(21)11(17-14(19)22)9-12(20)15-6-4-10-5-7-16-18(10)2/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,15,20)(H,17,22)
• InChIKey: ZMJDFGIGNHBEPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-propylimidazolidin-4-yl)-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.50092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8713532
• LogD (pH = 7.4): -0.87126976
• Log P: -0.87123424
• 摩尔折射率: 90.7225 cm^3
• 极化性: 30.307182 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.75
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7