2-(2,5-dioxoimidazolidin-4-yl)-N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 741044
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)CC1C(=O)NC(=O)N1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C14H21N5O3/c1-4-10-8(2)18-19(9(10)3)6-5-15-12(20)7-11-13(21)17-14(22)16-11/h11H,4-7H2,1-3H3,(H,15,20)(H2,16,17,21,22)
• InChIKey: PIOLGEKIUHLNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6252165
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.59059787
• LogD (pH = 7.4): -0.5906127
• Log P: -0.5880322
• 摩尔折射率: 90.6701 cm^3
• 极化性: 30.159895 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.39
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6