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

• ChemBase编号: 594210
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C15H17N5O3/c21-13(8-11-14(22)19-15(23)18-11)16-6-3-7-20-12-5-2-1-4-10(12)9-17-20/h1-2,4-5,9,11H,3,6-8H2,(H,16,21)(H2,18,19,22,23)
• InChIKey: RQLJQXAJWRVURU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.62861
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7981617
• LogD (pH = 7.4): -0.800645
• Log P: -0.79811615
• 摩尔折射率: 92.4798 cm^3
• 极化性: 32.29559 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: -0.44
• LOG S: -2.43
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6