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

• ChemBase编号: 718143
• 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)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C15H17N5O3/c21-13(10-19-14(22)9-17-15(19)23)16-6-3-7-20-12-5-2-1-4-11(12)8-18-20/h1-2,4-5,8H,3,6-7,9-10H2,(H,16,21)(H,17,23)
• InChIKey: ACRWXTSZUARYRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.004991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0234228
• LogD (pH = 7.4): -1.02342
• Log P: -1.0234091
• 摩尔折射率: 92.9318 cm^3
• 极化性: 32.29559 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.27
• LOG S: -2.58
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6