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

• ChemBase编号: 783307
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCCn1nc(c(c1C)C)C
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C14H21N5O3/c1-8-9(2)18-19(10(8)3)6-4-5-15-12(20)7-11-13(21)17-14(22)16-11/h11H,4-7H2,1-3H3,(H,15,20)(H2,16,17,21,22)
• InChIKey: INYKEQBZDRFMNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.624681
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9753943
• LogD (pH = 7.4): -0.9752271
• Log P: -0.9726411
• 摩尔折射率: 90.9345 cm^3
• 极化性: 30.16052 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: -0.73
• LOG S: -2.13
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6