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

• ChemBase编号: 657318
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H17N5O3/c1-2-20-12-6-4-3-5-10(12)11(18-20)7-16-13(21)9-19-14(22)8-17-15(19)23/h3-6H,2,7-9H2,1H3,(H,16,21)(H,17,23)
• InChIKey: UAKQVQCCAJICHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-ethyl-1H-indazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1-ethylindazol-3-yl)methyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[(1-ethyl-1H-indazol-3-yl)methyl]acetamide

理论计算性质

JChem

• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.7619505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72234106
• LogD (pH = 7.4): -0.7223554
• Log P: -0.72233677
• 摩尔折射率: 92.8164 cm^3
• 极化性: 32.215973 Å^3

Provided by Chembridge

• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.57