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

• ChemBase编号: 488239
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: N1(C(=O)NCC1=O)CC(=O)Nc1nn(c2c1c(OC(C)C)ccc2)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H19N5O4/c1-9(2)25-11-6-4-5-10-14(11)15(19-20(10)3)18-12(22)8-21-13(23)7-17-16(21)24/h4-6,9H,7-8H2,1-3H3,(H,17,24)(H,18,19,22)
• InChIKey: MLICFIZYKVANPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.933512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3426436
• LogD (pH = 7.4): 0.34252554
• Log P: 0.342648
• 摩尔折射率: 101.4799 cm^3
• 极化性: 34.754448 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.49
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5